2-[N-(4-cyanophenyl)methanesulfonamido]acetic acid

• ChemBase ID: 124336
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(N(CC(=O)O)c1ccc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(cc1)N(S(=O)(=O)C)CC(=O)O
• InChI: InChI=1S/C10H10N2O4S/c1-17(15,16)12(7-10(13)14)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3,(H,13,14)
• InChIKey: SGWJPGWKAKATMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-cyanophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-cyanophenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(4-cyanophenyl)methylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162218689
• PubChem CID: 49652019

CALCULATED PROPERTIES

• Acid pKa: 2.453873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0189846
• LogD (pH = 7.4): -3.6090038
• Log P: -0.09585944
• Molar Refractivity: 59.4441 cm^3
• Polarizability: 23.62293 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true