Sulfabenz

HCID 31390CAS 127-77-5

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Basic information

Standard SMILES: Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: YBUXKQSCKVQATK-UHFFFAOYSA-N
Molecular formula: C12H12N2O2S
Average molar mass: 248.3 g/mol
Monoisotopic mass: 248.06194862

Overview

Sulfabenz is a small molecule drug. Sulfabenz has a monoisotopic molecular weight of 248.06 Da.

Names & identifiers

Preferred name: Sulfabenz
IUPAC: 4-amino-N-phenylbenzenesulfonamide
English name: Sulfabenz
Molecular formula: C12H12N2O2S
Molecular weight: 248.3

Names & synonyms

4-Amino-N-phenylbenzenesulfonamideSulfabenz127-77-5Benzenesulfonamide, 4-amino-N-phenyl-SULFANILANILIDESulfabenzoEastman-4770Sulfa VetSulfabenzumSolfabenzop-Aminobenzenesulfonanilide4-Aminobenzenesulfonanilide

Show more names

Sulfabenz (USAN)Sulfanilanilide (8CI)component of Sulfa Vet4-aminobenzenesulfoanilide

Solfabenzo [DCIT]N(sup1)-PhenylsulfanilamideNSC-2619DTXSID9046287Sulfabenz [USAN:INN]p-Amino-N-phenylbenzenesulfonamideSulfabenzum [INN-Latin]Sulfabenzo [INN-Spanish]

Database identifiers

CAS: 127-77-5
PubChem CID: 31390
DTXSID: DTXSID9046287
ChEMBL: CHEMBL359839
UNII: 2Y70F6K03F
EC Number: 204-865-7
Nikkaji: J5.401A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 323

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP1.55

Physicochemical properties

Melting point: 200 ° · 200°
Density: 1.2701 · 1.2701 (rough estimate)
refractive index: 1.595 · 1.5950 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 10.94 · 10.94 (in 50% aq alc); 11.59 (in 80% aq alc)
Water Solubility: 7 g/L · 7g/L(100 ºC)
InChI: 1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKey: YBUXKQSCKVQATK-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2
FDA UNII: 2 Y70F6K03F · 2Y70F6K03F
EPA Substance Registry System: 4 · Benzenesulfonamide, 4-amino-N-phenyl- (127-77-5)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 227 · H227-H301
Precautionary statements: 301 · P301+P310
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral