3,4-diamino-N-butylbenzene-1-sulfonamide

• ChemBase ID: 229593
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C10H17N3O2S/c1-2-3-6-13-16(14,15)8-4-5-9(11)10(12)7-8/h4-5,7,13H,2-3,6,11-12H2,1H3
• InChIKey: UVPJLHTZTRJVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-butylbenzenesulfonamide
• Synonyms: 3,4-Diamino-N-butyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708215
• PubChem SID: 164285503
• PubChem CID: 3796850

CALCULATED PROPERTIES

• Acid pKa: 10.995221
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4685531
• LogD (pH = 7.4): 0.46889645
• Log P: 0.46899974
• Molar Refractivity: 66.387 cm^3
• Polarizability: 25.267933 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%