2-{2-[(3-cyanophenyl)methanesulfonamido]acetamido}acetic acid

• ChemBase ID: 279533
• Molecular Formular: C12H13N3O5S
• Molecular Mass: 311.31372
• Monoisotopic Mass: 311.05759153
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CS(=O)(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C12H13N3O5S/c13-5-9-2-1-3-10(4-9)8-21(19,20)15-6-11(16)14-7-12(17)18/h1-4,15H,6-8H2,(H,14,16)(H,17,18)
• InChIKey: SLHIEGYJNFLNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-cyanophenyl)methanesulfonamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(3-cyanophenyl)methanesulfonamido]acetamido}acetic acid
• Synonyms: 2-(2-{[(3-cyanophenyl)methane]sulfonamido}acetamido)acetic acid

Database IDs

• MDL Number: MFCD13703552
• PubChem SID: 164335443
• PubChem CID: 43465626

CALCULATED PROPERTIES

• Acid pKa: 3.0107763
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6589146
• LogD (pH = 7.4): -4.683807
• Log P: -1.2061149
• Molar Refractivity: 72.3097 cm^3
• Polarizability: 28.581572 Å^3
• Polar Surface Area: 136.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.276

Product Information

• Purity: 95%