2-amino-3,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 35262
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C)C)N)N
• Canonical SMILES: Cc1cc(C)c(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C8H12N2O2S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H2,10,11,12)
• InChIKey: MGTKKFDPQIXZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-3,5-dimethylbenzenesulfonamide
• Synonyms: 2-Amino-3,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD12027265
• PubChem SID: 160998569
• PubChem CID: 25219642

CALCULATED PROPERTIES

• Acid pKa: 10.640574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7771238
• LogD (pH = 7.4): 0.7769715
• Log P: 0.7771934
• Molar Refractivity: 52.9987 cm^3
• Polarizability: 20.297289 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false