3-amino-4-chloro-N-(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 49474
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCC(C)C
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C10H15ClN2O2S/c1-7(2)6-13-16(14,15)8-3-4-9(11)10(12)5-8/h3-5,7,13H,6,12H2,1-2H3
• InChIKey: ITKQPWFMKRVKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(2-methylpropyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-isobutylbenzenesulfonamide

Database IDs

• MDL Number: MFCD11122976
• PubChem SID: 162054237
• PubChem CID: 29559647

CALCULATED PROPERTIES

• Acid pKa: 9.703727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8223332
• LogD (pH = 7.4): 1.8204677
• Log P: 1.8223746
• Molar Refractivity: 66.362 cm^3
• Polarizability: 26.033262 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false