3-amino-N,N,4-trimethylbenzene-1-sulfonamide

• ChemBase ID: 229480
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)N(C)C
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-7-4-5-8(6-9(7)10)14(12,13)11(2)3/h4-6H,10H2,1-3H3
• InChIKey: PNFOLOVDVLPCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N,4-trimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N,4-trimethylbenzenesulfonamide
• Synonyms: 3-Amino-4,N,N-trimethyl-benzenesulfonamide

Database IDs

• CAS Number: 6331-68-6
• MDL Number: MFCD00025203
• PubChem SID: 164285390
• PubChem CID: 235528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7108605
• LogD (pH = 7.4): 0.71112084
• Log P: 0.7111242
• Molar Refractivity: 57.7509 cm^3
• Polarizability: 22.204248 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%