3-amino-N-methyl-4-(methylamino)benzene-1-sulfonamide

• ChemBase ID: 266437
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: S(=O)(=O)(c1cc(c(cc1)NC)N)NC
• Canonical SMILES: CNc1ccc(cc1N)S(=O)(=O)NC
• InChI: InChI=1S/C8H13N3O2S/c1-10-8-4-3-6(5-7(8)9)14(12,13)11-2/h3-5,10-11H,9H2,1-2H3
• InChIKey: BSCVJYVFYUNMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00025629
• PubChem SID: 164322347
• PubChem CID: 274142

CALCULATED PROPERTIES

• Acid pKa: 10.988297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5548064
• LogD (pH = 7.4): -0.55331475
• Log P: -0.5531952
• Molar Refractivity: 58.0068 cm^3
• Polarizability: 21.601868 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.324

Product Information

• Purity: 95%