Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1) (CED0133227)

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:59 UTC

Update Date

2026-04-16 22:38:13 UTC

Accession Number

CHEM009778

Identification

Common Name

Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1)

Class

Small Molecule

Description

Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1) is an organic compound with the formula C7H7ClNNaO2S and an average molecular weight of 227.64 g/mol. Benzenesulfonamide, N-chloro-4-methyl-, sodium salt (1:1) belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is utilized as an industrial biocide. It is found in or released from eleven recorded sources. Within the building and construction sector, it is associated with ceilings, fencing, floors, ladders, stairs and ramps, and two additional sources. In the electrical and electronic equipment sector, it is found in antennas, amplifiers, and adjustable resistors. Additionally, it is used in agriculture and land management as part of pesticides. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Pesticide

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(N-Chloro-p-toluenesulfonamido)sodium	ChEBI
Acti-chlore	ChEBI
Chloralone	ChEBI
Chloramine-t	ChEBI
Chlorasan	ChEBI
Chloraseptine	ChEBI
Chlorazan	ChEBI
Chlorazene	ChEBI
Chlorazone	ChEBI
Chlorina aktivin	ChEBI
Chlorosol	ChEBI
Chlorozone	ChEBI
Chlorseptol	ChEBI
Heliogen	ChEBI
Mannolite	ChEBI
Monochloramine T	ChEBI
Multichlor	ChEBI
N-Chloro-p-toluenesulfonamide sodium	ChEBI
Sodium chloramine T	ChEBI
Sodium N-chloro-p-toluenesulfonamide	ChEBI
Sodium p-toluenesulfonchloramide	ChEBI
Sodium p-toluenesulfonylchloramide	ChEBI
Sodium tosylchloramide	ChEBI
Tampules	ChEBI
Tochlorine	ChEBI
Tolamine	ChEBI
Tosilcloramida sodica	ChEBI
Tosylchloramide sodique	ChEBI
Tosylchloramide sodium	ChEBI
Tosylchloramidum natricum	ChEBI
(N-Chloro-p-toluenesulphonamido)sodium	Generator
N-Chloro-p-toluenesulphonamide sodium	Generator
Sodium N-chloro-p-toluenesulphonamide	Generator
Sodium p-toluenesulphonchloramide	Generator
Sodium p-toluenesulphonylchloramide	Generator
Chloramine-T anhydrous	MeSH
Chloramine-T trihydrate	MeSH
(N-Chloro-p-toluenesulfonamide)sodium	MeSH
Chloramine-T, 36CL-labeled	MeSH
Clorina	MeSH
Euclorina	MeSH
Hydroclonazone	MeSH
Sodium;chloro-(4-methylphenyl)sulphonylazanide	Generator
Chloramine T	MeSH, KEGG

Chemical Formula

C₇H₇ClNNaO₂S

Average Molecular Mass

227.640 g/mol

Monoisotopic Mass

226.978 g/mol

CAS Registry Number

127-65-1

IUPAC Name

sodium chloro(4-methylbenzenesulfonyl)azanide

Traditional Name

sodium chloramine T anion

SMILES

[Na+].CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl

InChI Identifier

InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1

InChI Key

VDQQXEISLMTGAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
Benzenesulfonyl group
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organic metal halide
Organic alkali metal salt
Organic sodium salt
Organic salt
Organic oxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sodium salt (CHEBI:53767 )

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	1.52 g/L	ALOGPS
logP	-1	ALOGPS
logP	1.85	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.79 m³·mol⁻¹	ChemAxon
Polarizability	19.01 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-9500000000-e956ccbfcdfa1f786fc1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0490000000-eab94635e0d648105886	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ou-9850000000-2775f20141a031f1992d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9300000000-a6caee05317dd252386f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-0ef932fbb0e0f1513fe6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-4b2811eaa2a43d9e9f81	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-d5da98262e65171b21b6	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	64.0699
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	75.9808
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	138.182
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	79.017
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	2.02408
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	24.6004
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	256.902
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	50.7577
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	33.8644
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	46.1646
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	94.8204
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	63.6807
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	100.815
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	36.667
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	37.9904
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	57.6084
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	35.5771
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	36.667
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	35.4992
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	149.471
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	60.7224
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	40.0145
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	32.3853
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	186.682
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	222.415