2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide

C23H27N3O3S — CID 157125945

IUPAC2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide
SMILESC#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N(C)C)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-20-16-24-23(25-20)22(27)15-19-11-10-17(12-13-30(28,29)26(2)3)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,5-7,9,12-13,15H2,2-3H3,(H,24,25)
InChIKeyAKHJEWXCBUWXDK-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.21
Rot. Bonds8

About 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide

2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide (PubChem CID 157125945) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide
PubChem CID157125945
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide
SMILESC#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N(C)C)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H27N3O3S/c1-4-20-16-24-23(25-20)22(27)15-19-11-10-17(12-13-30(28,29)26(2)3)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,5-7,9,12-13,15H2,2-3H3,(H,24,25)
InChIKeyAKHJEWXCBUWXDK-UHFFFAOYSA-N
XLogP3.21
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 157125944
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159035745
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
CID 176545946
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955
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-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159116674
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149322326
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethyloxane-4-carboxamide
CID 158804832
5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386944
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
N-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 59771182
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
CID 24874798

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide (CID 157125945) is 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide is C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)N(C)C)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide?
The InChIKey is AKHJEWXCBUWXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-20-16-24-23(25-20)22(27)15-19-11-10-17(12-13-30(28,29)26(2)3)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,5-7,9,12-13,15H2,2-3H3,(H,24,25).
What are the key properties of 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide?
2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 157125945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).