3-amino-N-butyl-4-(butylamino)benzene-1-sulfonamide

• ChemBase ID: 229452
• Molecular Formular: C14H25N3O2S
• Molecular Mass: 299.4322
• Monoisotopic Mass: 299.16674806
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCC)N)NCCCC
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)NCCCC
• InChI: InChI=1S/C14H25N3O2S/c1-3-5-9-16-14-8-7-12(11-13(14)15)20(18,19)17-10-6-4-2/h7-8,11,16-17H,3-6,9-10,15H2,1-2H3
• InChIKey: KBRBZYFPDPMWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butyl-4-(butylamino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-butyl-4-(butylamino)benzenesulfonamide
• Synonyms: 3-Amino-N-butyl-4-butylamino-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708223
• PubChem SID: 164285362
• PubChem CID: 3861970

CALCULATED PROPERTIES

• Acid pKa: 10.972852
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0902035
• LogD (pH = 7.4): 2.0944443
• Log P: 2.0946028
• Molar Refractivity: 85.754 cm^3
• Polarizability: 32.614956 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%