S-(3-amino-4-chlorophenyl)-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 49500
• Molecular Formular: C10H15ClN2O3S
• Molecular Mass: 278.7557
• Monoisotopic Mass: 278.04919103
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc(c(c1)N)Cl)O
• InChI: InChI=1S/C10H15ClN2O3S/c1-7(14)4-5-13-17(15,16)8-2-3-9(11)10(12)6-8/h2-3,6-7,13-14H,4-5,12H2,1H3
• InChIKey: WNSOFDSFPYHWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(3-amino-4-chlorophenyl)-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-(3-amino-4-chlorophenyl)-3-hydroxybutane-1-sulfonamido
• Synonyms: 3-Amino-4-chloro-N-(3-hydroxybutyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD13562504
• PubChem SID: 162054263
• PubChem CID: 53409667

CALCULATED PROPERTIES

• Acid pKa: 9.704233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.36446348
• LogD (pH = 7.4): 0.3625995
• Log P: 0.36450413
• Molar Refractivity: 68.1943 cm^3
• Polarizability: 26.70227 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false