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

• ChemBase ID: 229448
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCC)N)N
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C10H17N3O2S/c1-2-3-6-13-10-5-4-8(7-9(10)11)16(12,14)15/h4-5,7,13H,2-3,6,11H2,1H3,(H2,12,14,15)
• InChIKey: PUQATVLNDHSIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1565-51-1
• MDL Number: MFCD02697864
• PubChem SID: 164285358
• PubChem CID: 3293883

CALCULATED PROPERTIES

• Acid pKa: 11.025035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54250044
• LogD (pH = 7.4): 0.54687923
• Log P: 0.54702777
• Molar Refractivity: 66.9837 cm^3
• Polarizability: 25.267311 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%