3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(piperidine-1-sulfonyl)ethyl]benzamide

• ChemBase ID: 60101
• Molecular Formular: C20H28N4O4S
• Molecular Mass: 420.52572
• Monoisotopic Mass: 420.1831264
• SMILES: S(=O)(=O)(N1CCCCC1)CCN(C(=O)c1cc(OC)ccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O4S/c1-22-15-17(14-21-22)16-23(20(25)18-7-6-8-19(13-18)28-2)11-12-29(26,27)24-9-4-3-5-10-24/h6-8,13-15H,3-5,9-12,16H2,1-2H3
• InChIKey: FJWBTUXTVRIMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(piperidine-1-sulfonyl)ethyl]benzamide
• IUPAC Traditional name: 3-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-[2-(piperidine-1-sulfonyl)ethyl]benzamide
• Synonyms: 3-Methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(piperidin-1-ylsulfonyl)ethyl]benzamide

Database IDs

• MDL Number: MFCD09846155
• PubChem SID: 162025842
• PubChem CID: 17591614

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0089526
• LogD (pH = 7.4): 1.0090321
• Log P: 1.0090332
• Molar Refractivity: 123.0661 cm^3
• Polarizability: 43.20233 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false