methyl 5-(4-aminobenzenesulfonamido)-2-chlorobenzoate

• ChemBase ID: 260890
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)c(cc1)Cl)c1ccc(N)cc1
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H13ClN2O4S/c1-21-14(18)12-8-10(4-7-13(12)15)17-22(19,20)11-5-2-9(16)3-6-11/h2-8,17H,16H2,1H3
• InChIKey: HUSQHYVRBXIJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-aminobenzenesulfonamido)-2-chlorobenzoate
• IUPAC Traditional name: methyl 5-(4-aminobenzenesulfonamido)-2-chlorobenzoate
• Synonyms: methyl 5-[(4-aminobenzene)sulfonamido]-2-chlorobenzoate

Database IDs

• MDL Number: MFCD12912777
• PubChem SID: 164316800
• PubChem CID: 45791651

CALCULATED PROPERTIES

• Acid pKa: 8.299878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2387147
• LogD (pH = 7.4): 2.1941864
• Log P: 2.2395067
• Molar Refractivity: 84.4207 cm^3
• Polarizability: 32.717228 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%