4-({[1-(ethanesulfonyl)piperidin-4-yl]carbamoyl}amino)benzoic acid

• ChemBase ID: 267661
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H21N3O5S/c1-2-24(22,23)18-9-7-13(8-10-18)17-15(21)16-12-5-3-11(4-6-12)14(19)20/h3-6,13H,2,7-10H2,1H3,(H,19,20)(H2,16,17,21)
• InChIKey: LTMAGKLLWOQORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547611
• PubChem SID: 164323571
• PubChem CID: 47003076

CALCULATED PROPERTIES

• Acid pKa: 4.1398373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3593745
• LogD (pH = 7.4): -3.0570695
• Log P: 0.016406072
• Molar Refractivity: 89.9463 cm^3
• Polarizability: 34.427433 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%