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

• ChemBase ID: 60096
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(N1CCCC1)CCN(C(=O)c1cc(OC)ccc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4S/c1-21-14-16(13-20-21)15-22(10-11-28(25,26)23-8-3-4-9-23)19(24)17-6-5-7-18(12-17)27-2/h5-7,12-14H,3-4,8-11,15H2,1-2H3
• InChIKey: OCVPYTHEAIZPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09844283
• PubChem SID: 162025837
• PubChem CID: 17590134

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.564384
• LogD (pH = 7.4): 0.5644635
• Log P: 0.5644645
• Molar Refractivity: 118.4651 cm^3
• Polarizability: 41.36946 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