2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C24H29N3O3S — CID 147821807

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCCS(=O)(=O)CCc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-4-31(29,30)12-9-17-5-6-19(14-22(28)23-26-16-20(15-25)27-23)21(13-17)18-7-10-24(2,3)11-8-18/h5-7,13,16H,4,8-12,14H2,1-3H3,(H,26,27)
InChIKeyHPJONRVVDGRFRR-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.28
Rot. Bonds8

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147821807) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147821807
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCCS(=O)(=O)CCc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-4-31(29,30)12-9-17-5-6-19(14-22(28)23-26-16-20(15-25)27-23)21(13-17)18-7-10-24(2,3)11-8-18/h5-7,13,16H,4,8-12,14H2,1-3H3,(H,26,27)
InChIKeyHPJONRVVDGRFRR-UHFFFAOYSA-N
XLogP4.28
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 160859711
2-[2-[2-(cyclohexen-1-yl)-4-[3-(methylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161833891
2-[2-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 162005574
2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386917
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1,1,3,3-tetraoxo-1,3,2-dithiazinan-5-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 58386929
2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386945
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386946
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386992
2-[2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58387010
1-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]cyclohexane-1-carbonitrile
CID 58993749

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147821807) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CCS(=O)(=O)CCc1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is HPJONRVVDGRFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-31(29,30)12-9-17-5-6-19(14-22(28)23-26-16-20(15-25)27-23)21(13-17)18-7-10-24(2,3)11-8-18/h5-7,13,16H,4,8-12,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 439.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147821807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).