N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid (CED0086778)

Record Information

Version

1.0

Creation Date

2026-03-31 20:49:53 UTC

Update Date

2026-08-19 16:46:19 UTC

SynCED ID

CED0086778

Secondary Accession Numbers

CHEM057877

Identification

Common Name

N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid

Class

Small Molecule

Description

N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid is an organic compound with the formula C16H21Cl1N2O2S1 and an average molecular weight of 340.90 g/mol. N-(6-Aminohexyl)-5-chlor-1-naphthalensulfonamid belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. This compound is associated with one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Exposure to this substance may occur through oral or inhalation routes. In terms of biological activity, it interacts with five recorded protein targets. These include calmodulin-1 (CALM1), calmodulin-2 (CALM2), troponin I of the cardiac muscle (TNNI3), and troponin C of slow skeletal and cardiac muscles (TNNC1), as well as one other protein.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(6-Aminohexyl)-5-chloro-1-naphthalenesulphonamide	Generator
W 7	MeSH
W 7, Monohydrochloride	MeSH
W-7	MeSH
N-(6-Aminohexyl)-5-chloronaphthalene-1-sulphonamide	Generator

Chemical Formula

C₁₆H₂₁Cl₁N₂O₂S₁

Average Molecular Mass

340.900 g/mol

Monoisotopic Mass

340.101 g/mol

CAS Registry Number

65595-90-6

IUPAC Name

N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

Traditional Name

C16H21clN2O2S

SMILES

Not Available

InChI Identifier

InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

InChI Key

IDEHCMNLNCJQST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Chloronaphthalene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.45	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.03 m³·mol⁻¹	ChemAxon
Polarizability	36.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-9130000000-9cb4f6fbe3b21d97885a	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-1339000000-1ccca64c5f1598f63c3a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ul0-9742000000-68049421e2c763ebf6aa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fu-9500000000-28b7a48c66e764166288	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0019000000-08c260a23c8d6ef76f48	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-1394000000-9a9d4e575d7aa2098e51	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-9520000000-9dc423fa8474e17c26b5	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1172.0 Log mg/kg [660:2100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Casein kinase I isoform delta	P81123	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.49 Applicability Domain 0.49 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Aquaporin-1	P29972	Humans	Predicted (SEA)	Prediction Confidence Score 0.419 Applicability Domain 0.419 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Beta-xylosidase	P36906	Thermoanaerobacterium saccharolyticum	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.417 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Beta-galactosidase	Q59750	Sinorhizobium meliloti	Predicted (SEA)	Prediction Confidence Score 0.373 Applicability Domain 0.373 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Putative beta-hexosaminidase	Q9RK76	Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.342 Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Beta-galactosidase	P16278	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.403 Statistical Significance 3.10e-04 Supporting Reference Compounds 11 E-value 2.41333
Click to view 3D structure	Putative amino acid permease/transporter	D5FGE8	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Calmodulin	P62157	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 1.0 Statistical Significance 6.00e-05 Supporting Reference Compounds 8 E-value 0.467095
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.49 Statistical Significance 0.0864 Supporting Reference Compounds 674 E-value 672.306
Click to view 3D structure	6,7-dimethyl-8-ribityllumazine synthase	P9WHE9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Beta-glucosidase	P12614	Agrobacterium sp. ATCC 21400	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.295 Low confidence Statistical Significance 2.90e-04 Supporting Reference Compounds 1 E-value 2.25763
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.319 Statistical Significance 0.0655 Supporting Reference Compounds 565 E-value 510.146
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.1662 Supporting Reference Compounds 811 E-value 1293.62
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.31 Statistical Significance 0.1358 Supporting Reference Compounds 620 E-value 1056.88
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.304 Statistical Significance 0.0644 Supporting Reference Compounds 372 E-value 501.349
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.304 Statistical Significance 0.0836 Supporting Reference Compounds 472 E-value 650.664
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.304 Statistical Significance 0.0582 Supporting Reference Compounds 332 E-value 453.238
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.319 Statistical Significance 0.0971 Supporting Reference Compounds 541 E-value 755.838
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.313 Statistical Significance 0.0898 Supporting Reference Compounds 536 E-value 699.008
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.304 Statistical Significance 0.0804 Supporting Reference Compounds 407 E-value 625.83
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.304 Statistical Significance 0.0453 Supporting Reference Compounds 242 E-value 353.046
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.304 Statistical Significance 0.0245 Supporting Reference Compounds 151 E-value 191.042
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.304 Statistical Significance 0.0348 Supporting Reference Compounds 172 E-value 271.149
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.304 Statistical Significance 0.0257 Supporting Reference Compounds 157 E-value 200.15
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.304 Statistical Significance 0.0354 Supporting Reference Compounds 165 E-value 275.975