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

• ChemBase ID: 242755
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCC)N)N
• Canonical SMILES: CCCNc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C9H15N3O2S/c1-2-5-12-9-4-3-7(6-8(9)10)15(11,13)14/h3-4,6,12H,2,5,10H2,1H3,(H2,11,13,14)
• InChIKey: USCROWLUNBPKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373464
• PubChem SID: 164298665
• PubChem CID: 4961678

CALCULATED PROPERTIES

• Acid pKa: 11.025052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09916785
• LogD (pH = 7.4): 0.102326274
• Log P: 0.10245911
• Molar Refractivity: 62.3827 cm^3
• Polarizability: 23.43366 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.118

Product Information

• Purity: 95%