2-(N-methyl3,4-dimethylbenzenesulfonamido)acetic acid

• ChemBase ID: 254162
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C11H15NO4S/c1-8-4-5-10(6-9(8)2)17(15,16)12(3)7-11(13)14/h4-6H,7H2,1-3H3,(H,13,14)
• InChIKey: KNWIWXBPBIZJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl3,4-dimethylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl3,4-dimethylbenzenesulfonamido)acetic acid
• Synonyms: [[(3,4-dimethylphenyl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09802083
• PubChem SID: 164310072
• PubChem CID: 17499428

CALCULATED PROPERTIES

• Acid pKa: 3.3102815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6416388
• LogD (pH = 7.4): -1.8924481
• Log P: 1.5314548
• Molar Refractivity: 64.1763 cm^3
• Polarizability: 25.237177 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%