2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C23H26N2O3S — CID 157125944

IUPAC2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)CC)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N2O3S/c1-3-20-16-24-23(25-20)22(26)15-19-11-10-17(12-13-29(27,28)4-2)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,4-7,9,12-13,15H2,2H3,(H,24,25)
InChIKeyUWRNSUSEJNYVAW-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.75
Rot. Bonds8

About 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 157125944) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID157125944
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)CC)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H26N2O3S/c1-3-20-16-24-23(25-20)22(26)15-19-11-10-17(12-13-29(27,28)4-2)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,4-7,9,12-13,15H2,2H3,(H,24,25)
InChIKeyUWRNSUSEJNYVAW-UHFFFAOYSA-N
XLogP3.75
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 157125944) is 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(CCS(=O)(=O)CC)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The InChIKey is UWRNSUSEJNYVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-20-16-24-23(25-20)22(26)15-19-11-10-17(12-13-29(27,28)4-2)14-21(19)18-8-6-5-7-9-18/h1,8,10-11,14,16H,4-7,9,12-13,15H2,2H3,(H,24,25).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 157125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).