2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C23H29N3O4S — CID 157125946

IUPAC2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H29N3O4S/c1-17-15-24-23(25-17)22(27)14-20-8-7-18(13-21(20)19-5-3-2-4-6-19)16-31(28,29)26-9-11-30-12-10-26/h5,7-8,13,15H,2-4,6,9-12,14,16H2,1H3,(H,24,25)
InChIKeyNQQXPKPPPNGBSZ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 157125946) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID157125946
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H29N3O4S/c1-17-15-24-23(25-17)22(27)14-20-8-7-18(13-21(20)19-5-3-2-4-6-19)16-31(28,29)26-9-11-30-12-10-26/h5,7-8,13,15H,2-4,6,9-12,14,16H2,1H3,(H,24,25)
InChIKeyNQQXPKPPPNGBSZ-UHFFFAOYSA-N
XLogP3.26
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160635411
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
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-morpholin-4-ylsulfonylpropan-1-one
CID 57042698
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-diazinan-2-one
CID 58386905
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-(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-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58387010
N-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 58994442
2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 146913920
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147223110
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147305230
2-[2-[2-(cyclohexen-1-yl)-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147321056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 157125946) is 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is NQQXPKPPPNGBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-15-24-23(25-17)22(27)14-20-8-7-18(13-21(20)19-5-3-2-4-6-19)16-31(28,29)26-9-11-30-12-10-26/h5,7-8,13,15H,2-4,6,9-12,14,16H2,1H3,(H,24,25).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 443.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(morpholin-4-ylsulfonylmethyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 157125946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).