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

• ChemBase ID: 253248
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)N(C)C
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H13N3O2S/c1-11(2)14(12,13)6-3-4-7(9)8(10)5-6/h3-5H,9-10H2,1-2H3
• InChIKey: PNUAACMLJDDJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N,N-dimethylbenzenesulfonamide
• Synonyms: 3,4-diamino-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 57824-30-3
• MDL Number: MFCD00567917
• PubChem SID: 164309158
• PubChem CID: 3116507

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63162655
• LogD (pH = 7.4): -0.63122827
• Log P: -0.6312232
• Molar Refractivity: 57.4101 cm^3
• Polarizability: 21.60237 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.467

Product Information

• Purity: 95%