5-amino-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 159925
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: c1(ccc(cc1S(=O)(=O)N)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H7ClN2O2S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: FDDSVQLOFIBCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chlorobenzenesulfonamide
• Synonyms: 4-Chloroaniline-3-sulfonamide; 2-Chloro-5-aminobenzenesulfonamide; 3-Aminosulfonyl-4-chloroaniline; 4-Chloro-5-(aminosulfonyl)aniline; 5-Amino-2-chlorobenzenesulfonamide; 5-Amino-2-chlorobenzenesulfonamide; 5-amino-2-chlorobenzene-1-sulfonamide

Database IDs

• CAS Number: 2015-19-2
• MDL Number: MFCD00036102
• PubChem SID: 162254060
• PubChem CID: 74834

CALCULATED PROPERTIES

• Acid pKa: 9.179539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35421947
• LogD (pH = 7.4): 0.34806028
• Log P: 0.3543953
• Molar Refractivity: 47.7211 cm^3
• Polarizability: 18.742388 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane (Sparingly); Ethyl Acetate; Methanol
• Apperance: Light Browm Solid
• Melting Point: 161 - 163°C; 169-171°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%

REFERENCES

• Somers, F., et al.: Pharm. Pharmacol. Commun., 6, 89 (2000)
• D'Ambrosio, K., et al.: J. Med. Chem., 51, 3230 (2000)