2-(N-methyl2-cyanobenzenesulfonamido)acetic acid

• ChemBase ID: 254571
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N(CC(=O)O)C
• InChI: InChI=1S/C10H10N2O4S/c1-12(7-10(13)14)17(15,16)9-5-3-2-4-8(9)6-11/h2-5H,7H2,1H3,(H,13,14)
• InChIKey: LXMBCBUAKUOGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl2-cyanobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl2-cyanobenzenesulfonamido)acetic acid
• Synonyms: [[(2-cyanophenyl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09863308
• PubChem SID: 164310481
• PubChem CID: 25504131

CALCULATED PROPERTIES

• Acid pKa: 1.642725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.001472
• LogD (pH = 7.4): -3.1661975
• Log P: 0.3607082
• Molar Refractivity: 59.8155 cm^3
• Polarizability: 23.598133 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%