3-amino-N-butyl-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 49321
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H15ClN2O2S/c1-2-3-6-13-16(14,15)8-4-5-9(11)10(12)7-8/h4-5,7,13H,2-3,6,12H2,1H3
• InChIKey: JWMFXQNBKXDVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butyl-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-butyl-4-chlorobenzenesulfonamide
• Synonyms: 3-Amino-N-butyl-4-chlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD11121313
• PubChem SID: 162054084
• PubChem CID: 29299420

CALCULATED PROPERTIES

• Acid pKa: 9.704533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9019291
• LogD (pH = 7.4): 1.9000671
• Log P: 1.9019704
• Molar Refractivity: 66.4914 cm^3
• Polarizability: 26.033264 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false