4-amino-N-(4-butylphenyl)benzene-1-sulfonamide

• ChemBase ID: 260877
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: S(=O)(=O)(Nc1ccc(cc1)CCCC)c1ccc(N)cc1
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C16H20N2O2S/c1-2-3-4-13-5-9-15(10-6-13)18-21(19,20)16-11-7-14(17)8-12-16/h5-12,18H,2-4,17H2,1H3
• InChIKey: FJLPOHYIDNZJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-butylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-butylphenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(4-butylphenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912769
• PubChem SID: 164316787
• PubChem CID: 43378422

CALCULATED PROPERTIES

• Acid pKa: 8.586384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4785423
• LogD (pH = 7.4): 3.4549294
• Log P: 3.4791126
• Molar Refractivity: 86.4348 cm^3
• Polarizability: 33.612236 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%