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

• ChemBase ID: 242757
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)N)N
• Canonical SMILES: CN(c1ccc(cc1N)S(=O)(=O)N)C
• InChI: InChI=1S/C8H13N3O2S/c1-11(2)8-4-3-6(5-7(8)9)14(10,12)13/h3-5H,9H2,1-2H3,(H2,10,12,13)
• InChIKey: PHVMXZQQFSAFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373467
• PubChem SID: 164298667
• PubChem CID: 4961679

CALCULATED PROPERTIES

• Acid pKa: 11.013008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14193085
• LogD (pH = 7.4): -0.14170338
• Log P: -0.14160551
• Molar Refractivity: 57.3449 cm^3
• Polarizability: 21.601364 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%