methyl 4-({[1-(ethanesulfonyl)piperidin-4-yl]carbamoyl}amino)benzoate

• ChemBase ID: 267396
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2ccc(C(=O)OC)cc2)CC1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NC1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C16H23N3O5S/c1-3-25(22,23)19-10-8-14(9-11-19)18-16(21)17-13-6-4-12(5-7-13)15(20)24-2/h4-7,14H,3,8-11H2,1-2H3,(H2,17,18,21)
• InChIKey: KPLJPKRJSMUAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[1-(ethanesulfonyl)piperidin-4-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 4-({[1-(ethanesulfonyl)piperidin-4-yl]carbamoyl}amino)benzoate
• Synonyms: methyl 4-({[1-(ethanesulfonyl)piperidin-4-yl]carbamoyl}amino)benzoate

Database IDs

• MDL Number: MFCD16547566
• PubChem SID: 164323306
• PubChem CID: 47003011

CALCULATED PROPERTIES

• Acid pKa: 12.773433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3623001
• LogD (pH = 7.4): 0.36229837
• Log P: 0.36230013
• Molar Refractivity: 94.7154 cm^3
• Polarizability: 36.49431 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%