2-{[4-(naphthalene-2-sulfonamido)phenyl]formamido}acetic acid

• ChemBase ID: 242320
• Molecular Formular: C19H16N2O5S
• Molecular Mass: 384.40574
• Monoisotopic Mass: 384.07799262
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H16N2O5S/c22-18(23)12-20-19(24)14-5-8-16(9-6-14)21-27(25,26)17-10-7-13-3-1-2-4-15(13)11-17/h1-11,21H,12H2,(H,20,24)(H,22,23)
• InChIKey: JNCVVWSWKCPTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(naphthalene-2-sulfonamido)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(naphthalene-2-sulfonamido)phenyl]formamido}acetic acid
• Synonyms: ({4-[(2-naphthylsulfonyl)amino]benzoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06371691
• PubChem SID: 164298230
• PubChem CID: 2458884

CALCULATED PROPERTIES

• Acid pKa: 3.130212
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34311137
• LogD (pH = 7.4): -1.6448076
• Log P: 2.0026875
• Molar Refractivity: 99.4001 cm^3
• Polarizability: 39.728695 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%