methyl 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoate

• ChemBase ID: 254204
• Molecular Formular: C22H20ClNO4S
• Molecular Mass: 429.9165
• Monoisotopic Mass: 429.08015681
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)OC)cc1)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C22H20ClNO4S/c1-28-22(25)19-9-7-18(8-10-19)16-24(15-17-5-3-2-4-6-17)29(26,27)21-13-11-20(23)12-14-21/h2-14H,15-16H2,1H3
• InChIKey: LXYODAUBJSZHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoate
• Synonyms: methyl 4-({benzyl[(4-chlorophenyl)sulfonyl]amino}methyl)benzoate

Database IDs

• MDL Number: MFCD07340708
• PubChem SID: 164310114
• PubChem CID: 16228957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0830965
• LogD (pH = 7.4): 5.0830965
• Log P: 5.0830965
• Molar Refractivity: 114.0646 cm^3
• Polarizability: 44.763874 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.455

Product Information

• Purity: 95%