4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid

• ChemBase ID: 228392
• Molecular Formular: C27H28N4O6S2
• Molecular Mass: 568.66442
• Monoisotopic Mass: 568.14502664
• SMILES: c1(n(c2c(n1)cc(S(=O)(=O)N(CC)CC)cc2)c1c(OC)cccc1)SCC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)Nc2ccc(cc2)C(=O)O)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C27H28N4O6S2/c1-4-30(5-2)39(35,36)20-14-15-22-21(16-20)29-27(31(22)23-8-6-7-9-24(23)37-3)38-17-25(32)28-19-12-10-18(11-13-19)26(33)34/h6-16H,4-5,17H2,1-3H3,(H,28,32)(H,33,34)
• InChIKey: WUWWVAYHWOTFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 4-(2-{[5-(diethylsulfamoyl)-1-(2-methoxyphenyl)-1,3-benzodiazol-2-yl]sulfanyl}acetamido)benzoic acid
• Synonyms: 4-{2-[5-Diethylsulfamoyl-1-(2-methoxy-phenyl)-1H-benzoimidazol-2-ylsulfanyl]-acetylamino}-benzoic acid

Database IDs

• MDL Number: MFCD03485951
• PubChem SID: 164284302
• PubChem CID: 3540589

CALCULATED PROPERTIES

• Acid pKa: 4.164091
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7943912
• LogD (pH = 7.4): 1.0462981
• Log P: 4.055906
• Molar Refractivity: 161.8717 cm^3
• Polarizability: 59.956963 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.577

Product Information

• Purity: 95%