methyl 4-{[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]methyl}benzoate

• ChemBase ID: 254203
• Molecular Formular: C22H22N2O5S
• Molecular Mass: 426.48548
• Monoisotopic Mass: 426.12494281
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1ccc(C(=O)OC)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H22N2O5S/c1-28-20-9-11-21(12-10-20)30(26,27)24(16-18-4-3-13-23-14-18)15-17-5-7-19(8-6-17)22(25)29-2/h3-14H,15-16H2,1-2H3
• InChIKey: SJGWWYLTWATUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]methyl}benzoate
• Synonyms: 4-{[(4-Methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-methyl}-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD09802106
• PubChem SID: 164310113
• PubChem CID: 28818747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0323563
• LogD (pH = 7.4): 3.1027129
• Log P: 3.1037083
• Molar Refractivity: 113.5661 cm^3
• Polarizability: 44.51628 Å^3
• Polar Surface Area: 85.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.414

Product Information

• Purity: 95%