3-amino-N-butyl-4-chloro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 49155
• Molecular Formular: C11H17ClN2O2S
• Molecular Mass: 276.78288
• Monoisotopic Mass: 276.06992647
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)N(CCCC)C
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C11H17ClN2O2S/c1-3-4-7-14(2)17(15,16)9-5-6-10(12)11(13)8-9/h5-6,8H,3-4,7,13H2,1-2H3
• InChIKey: GJOBVMHWWHJUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butyl-4-chloro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-butyl-4-chloro-N-methylbenzenesulfonamide
• Synonyms: 3-Amino-N-butyl-4-chloro-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD11123782
• PubChem SID: 162053918
• PubChem CID: 29768338

CALCULATED PROPERTIES

• Acid pKa: 19.075289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.125628
• LogD (pH = 7.4): 2.125646
• Log P: 2.1256464
• Molar Refractivity: 71.3881 cm^3
• Polarizability: 27.864096 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false