2-amino-N-(3,4-dimethylphenyl)ethane-1-sulfonamide

• ChemBase ID: 31966
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)C)CCN
• Canonical SMILES: NCCS(=O)(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H16N2O2S/c1-8-3-4-10(7-9(8)2)12-15(13,14)6-5-11/h3-4,7,12H,5-6,11H2,1-2H3
• InChIKey: QTTXNRIVQUFGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,4-dimethylphenyl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-(3,4-dimethylphenyl)ethanesulfonamide
• Synonyms: 2-Amino-ethanesulfonic acid (3,4-dimethyl-phenyl)-amide

Database IDs

• MDL Number: MFCD09740749
• PubChem SID: 160995273
• PubChem CID: 16793925

CALCULATED PROPERTIES

• Acid pKa: 10.165368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.958961
• LogD (pH = 7.4): -0.352777
• Log P: 0.5890822
• Molar Refractivity: 60.8972 cm^3
• Polarizability: 24.373518 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false