2,4-dichloro-5-{[2-(4-methoxyphenyl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 234569
• Molecular Formular: C16H15Cl2NO5S
• Molecular Mass: 404.265
• Monoisotopic Mass: 403.00479895
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNS(=O)(=O)c1cc(C(=O)O)c(cc1Cl)Cl
• InChI: InChI=1S/C16H15Cl2NO5S/c1-24-11-4-2-10(3-5-11)6-7-19-25(22,23)15-8-12(16(20)21)13(17)9-14(15)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
• InChIKey: GTIRTRWMHRGQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-{[2-(4-methoxyphenyl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-{[2-(4-methoxyphenyl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 2,4-dichloro-5-({[2-(4-methoxyphenyl)ethyl]amino}sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD05263687
• PubChem SID: 164290479
• PubChem CID: 2119414

CALCULATED PROPERTIES

• Acid pKa: 2.7996845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8826229
• LogD (pH = 7.4): 0.0045051333
• Log P: 3.524088
• Molar Refractivity: 95.8092 cm^3
• Polarizability: 37.683525 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%