3-amino-N-butylbenzene-1-sulfonamide

• ChemBase ID: 815921
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(cc(ccc1)N)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C10H16N2O2S/c1-2-3-7-12-15(13,14)10-6-4-5-9(11)8-10/h4-6,8,12H,2-3,7,11H2,1H3
• InChIKey: WGOUCTJBESOZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-butylbenzenesulfonamide
• Synonyms: 3-AMINO-N-BUTYLBENZENESULFONAMIDE

Database IDs

• CAS Number: 143173-93-7

CALCULATED PROPERTIES

• Acid pKa: 10.259874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2975547
• LogD (pH = 7.4): 1.2973902
• Log P: 1.2979257
• Molar Refractivity: 61.6866 cm^3
• Polarizability: 24.115238 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%