3-amino-4-chloro-N-propylbenzene-1-sulfonamide

• ChemBase ID: 49295
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H13ClN2O2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h3-4,6,12H,2,5,11H2,1H3
• InChIKey: OKXQAAORQZDBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-propylbenzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09900720
• PubChem SID: 162054058
• PubChem CID: 24270827

CALCULATED PROPERTIES

• Acid pKa: 9.704563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4573619
• LogD (pH = 7.4): 1.4554986
• Log P: 1.4574018
• Molar Refractivity: 61.8904 cm^3
• Polarizability: 24.20432 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