2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide

C23H22N4O3S — CID 88921677

IUPAC2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(-n2cccn2)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C23H22N4O3S/c1-23(2,19-7-11-21(12-8-19)31(29,30)16-3-13-24)22(28)25-17-18-5-9-20(10-6-18)27-15-4-14-26-27/h3-12,14-16H,17H2,1-2H3,(H,25,28)/b16-3+
InChIKeyLOOPUOAUZYRCHU-HQYXKAPLSA-N
MW434.52 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide

2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide (PubChem CID 88921677) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide
PubChem CID88921677
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(-n2cccn2)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIInChI=1S/C23H22N4O3S/c1-23(2,19-7-11-21(12-8-19)31(29,30)16-3-13-24)22(28)25-17-18-5-9-20(10-6-18)27-15-4-14-26-27/h3-12,14-16H,17H2,1-2H3,(H,25,28)/b16-3+
InChIKeyLOOPUOAUZYRCHU-HQYXKAPLSA-N
XLogP3.28
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide?
The IUPAC name of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide (CID 88921677) is 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide?
The canonical SMILES for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide is CC(C)(C(=O)NCc1ccc(-n2cccn2)cc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide?
The InChIKey is LOOPUOAUZYRCHU-HQYXKAPLSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-23(2,19-7-11-21(12-8-19)31(29,30)16-3-13-24)22(28)25-17-18-5-9-20(10-6-18)27-15-4-14-26-27/h3-12,14-16H,17H2,1-2H3,(H,25,28)/b16-3+.
What are the key properties of 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide?
2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide has a molecular weight of 434.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 88921677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).