sulfpyroxyline (CED0068517)

Record Information

Version

1.0

Creation Date

2016-06-03 10:21:58 UTC

Update Date

2026-04-15 18:03:30 UTC

Accession Number

CHEM042879

Identification

Common Name

sulfpyroxyline

Class

Small Molecule

Description

Sulfpyroxyline is an organic compound with the formula C16H18N2O4S and an average molecular weight of 334.39 g/mol. It is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically antibiotics. Recorded exposure routes for this substance include inhalation and oral administration. Sulfpyroxyline belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Aminobenzenesulphonyl)-4-(propan-2-yloxy)benzamide	Generator
Sulphaproxyline	Generator
N-((4-Aminophenyl)sulfonyl)-4-(1-methylethoxy)benzamide	MeSH

Chemical Formula

C₁₆H₁₈N₂O₄S

Average Molecular Mass

334.390 g/mol

Monoisotopic Mass

334.099 g/mol

CAS Registry Number

116-42-7

IUPAC Name

N-(4-aminobenzenesulfonyl)-4-(propan-2-yloxy)benzamide

Traditional Name

sulfaproxyline

SMILES

CC(C)OC1=CC=C(C=C1)C(=O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)

InChI Key

FBFBRAFXKGRRHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzoic acid or derivatives
Benzenesulfonyl group
Phenoxy compound
Benzoyl
Aniline or substituted anilines
Phenol ether
Alkyl aryl ether
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Amino acid or derivatives
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.023 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.21	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.78 m³·mol⁻¹	ChemAxon
Polarizability	34.19 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0629000000-6e2cb195ecea742b7f3d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1920000000-ea5c6c38d19139f7816d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02mi-8900000000-1ab06f9b712010a7520f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0109000000-db365743392bdc998876	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0acc-2914000000-527e8da1758f9a5f91ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052g-9700000000-6503c1cc0d9935b2ab66	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2622.0	Log mg/kg	[1500:4700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

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	Collagenase 3	P45452	Humans	Predicted (SEA)	72.0105
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	94.7425
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	132.032
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	94.0419
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	119.499
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	162.549
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	168.232
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	107.432
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	133.122
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	58.2312
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	44.2184
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	140.051
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	27.2472
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	163.717
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	19.2288
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	35.7328
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	25.7681
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	139.739
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	31.7625
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 4	O75173	Humans	Predicted (SEA)	37.3676
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	144.877
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	106.264
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	31.7625
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	50.4463
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	31.0618