2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile

C21H21N3O2S — CID 154708744

IUPAC2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCC1=C(C)N(Cc2ccccc2)C(=C(C#N)S(=O)(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C21H21N3O2S/c1-15-9-11-19(12-10-15)27(25,26)20(13-22)21-23-16(2)17(3)24(21)14-18-7-5-4-6-8-18/h4-12,23H,14H2,1-3H3
InChIKeyNZEAKWAHOIFXDC-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.82
Rot. Bonds4

About 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile

2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile (PubChem CID 154708744) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile
PubChem CID154708744
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile
SMILESCC1=C(C)N(Cc2ccccc2)C(=C(C#N)S(=O)(=O)c2ccc(C)cc2)N1
InChIInChI=1S/C21H21N3O2S/c1-15-9-11-19(12-10-15)27(25,26)20(13-22)21-23-16(2)17(3)24(21)14-18-7-5-4-6-8-18/h4-12,23H,14H2,1-3H3
InChIKeyNZEAKWAHOIFXDC-UHFFFAOYSA-N
XLogP3.82
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(10-benzylacridin-9-ylidene)-(4-methylphenyl)sulfonylmethanethiol
CID 89151753
(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 7009271
3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
CID 3736503
5-methyl-3-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-5-phenylimidazolidine-2,4-dione
CID 46435513
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzenesulfonamide
CID 2216971
1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581977
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
4-[1-benzyl-5-cyano-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355971
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
N-(2-benzyl-5-methylpyrazol-3-yl)-4-methylbenzenesulfonamide
CID 13219968
(5S)-5-benzyl-3-[(4-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7240287

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile (CID 154708744) is 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile is CC1=C(C)N(Cc2ccccc2)C(=C(C#N)S(=O)(=O)c2ccc(C)cc2)N1.
What is the InChIKey of 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile?
The InChIKey is NZEAKWAHOIFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-9-11-19(12-10-15)27(25,26)20(13-22)21-23-16(2)17(3)24(21)14-18-7-5-4-6-8-18/h4-12,23H,14H2,1-3H3.
What are the key properties of 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile?
2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile has a molecular weight of 379.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,5-dimethyl-1H-imidazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 154708744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).