2-{[4-(4-acetamido-3-methoxybenzenesulfonamido)phenyl]formamido}acetic acid

• ChemBase ID: 242934
• Molecular Formular: C18H19N3O7S
• Molecular Mass: 421.42436
• Monoisotopic Mass: 421.09437096
• SMILES: S(=O)(=O)(c1cc(c(NC(=O)C)cc1)OC)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C)S(=O)(=O)Nc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H19N3O7S/c1-11(22)20-15-8-7-14(9-16(15)28-2)29(26,27)21-13-5-3-12(4-6-13)18(25)19-10-17(23)24/h3-9,21H,10H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: UTTWAAIDJYXBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-acetamido-3-methoxybenzenesulfonamido)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(4-acetamido-3-methoxybenzenesulfonamido)phenyl]formamido}acetic acid
• Synonyms: {[4-({[4-(acetylamino)-3-methoxyphenyl]sulfonyl}amino)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06374609
• PubChem SID: 164298844
• PubChem CID: 4961688

CALCULATED PROPERTIES

• Acid pKa: 3.1301966
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.252726
• LogD (pH = 7.4): -3.5614607
• Log P: 0.09324987
• Molar Refractivity: 104.2761 cm^3
• Polarizability: 39.795456 Å^3
• Polar Surface Area: 150.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.119

Product Information

• Purity: 95%