4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide

C23H26N4O3S — CID 100673542

IUPAC4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide
SMILESCCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-22-21(23(28)27(26-22)16-19-7-5-4-6-17(19)2)13-15-25-31(29,30)20-10-8-18(9-11-20)12-14-24/h4-11,21,25H,3,12-13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyRVNUPWTWCAVTRC-OAQYLSRUSA-N
MW438.55 g/mol
LogP3.15
Rot. Bonds9

About 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide

4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide (PubChem CID 100673542) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide
PubChem CID100673542
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide
SMILESCCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C23H26N4O3S/c1-3-22-21(23(28)27(26-22)16-19-7-5-4-6-17(19)2)13-15-25-31(29,30)20-10-8-18(9-11-20)12-14-24/h4-11,21,25H,3,12-13,15-16H2,1-2H3/t21-/m1/s1
InChIKeyRVNUPWTWCAVTRC-OAQYLSRUSA-N
XLogP3.15
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide (CID 100673542) is 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide is CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide?
The InChIKey is RVNUPWTWCAVTRC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-22-21(23(28)27(26-22)16-19-7-5-4-6-17(19)2)13-15-25-31(29,30)20-10-8-18(9-11-20)12-14-24/h4-11,21,25H,3,12-13,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-[(4R)-3-ethyl-1-[(2-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 100673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).