N-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]-1H-imidazole-1-carboxamide

• ChemBase ID: 256241
• Molecular Formular: C17H21N5O4S
• Molecular Mass: 391.44474
• Monoisotopic Mass: 391.13142518
• SMILES: S(=O)(=O)(N1CCC(NC(=O)n2cncc2)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)n1cncc1
• InChI: InChI=1S/C17H21N5O4S/c1-13(23)19-14-2-4-16(5-3-14)27(25,26)22-9-6-15(7-10-22)20-17(24)21-11-8-18-12-21/h2-5,8,11-12,15H,6-7,9-10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: ITSIMWMHLWTAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[1-(4-acetamidobenzenesulfonyl)piperidin-4-yl]imidazole-1-carboxamide
• Synonyms: N-(1-{[4-(acetylamino)phenyl]sulfonyl}piperidin-4-yl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD10686819
• PubChem SID: 164312151
• PubChem CID: 28819450

CALCULATED PROPERTIES

• Acid pKa: 13.473822
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8348866
• LogD (pH = 7.4): -0.83431643
• Log P: -0.8343088
• Molar Refractivity: 100.1918 cm^3
• Polarizability: 38.492664 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.857

Product Information

• Purity: 95%