(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile

C21H20N2O2S — CID 177431926

IUPAC(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C#N)c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-3-17-14-23(26(24,25)19-11-9-16(2)10-12-19)15-21(17)20(13-22)18-7-5-4-6-8-18/h3-12,17H,1,14-15H2,2H3/b21-20-
InChIKeyFKZBTXQQBZNZOO-MRCUWXFGSA-N
MW364.47 g/mol
LogP3.78
Rot. Bonds4

About (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile

(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile (PubChem CID 177431926) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
PubChem CID177431926
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C#N)c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-3-17-14-23(26(24,25)19-11-9-16(2)10-12-19)15-21(17)20(13-22)18-7-5-4-6-8-18/h3-12,17H,1,14-15H2,2H3/b21-20-
InChIKeyFKZBTXQQBZNZOO-MRCUWXFGSA-N
XLogP3.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(3E)-1-(benzenesulfonyl)-3-(1-chloropropylidene)-4-ethenylpyrrolidine
CID 177402362
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
CID 22842832
(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 139148435
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylprop-1-enyl]-3,6-dihydro-2H-pyridine
CID 71483486
(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197856

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile?
The IUPAC name of (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile (CID 177431926) is (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile?
The canonical SMILES for (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\C#N)c1ccccc1.
What is the InChIKey of (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile?
The InChIKey is FKZBTXQQBZNZOO-MRCUWXFGSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-3-17-14-23(26(24,25)19-11-9-16(2)10-12-19)15-21(17)20(13-22)18-7-5-4-6-8-18/h3-12,17H,1,14-15H2,2H3/b21-20-.
What are the key properties of (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile?
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile has a molecular weight of 364.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 177431926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).