5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide

C22H27N5O3S — CID 58994334

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCNS(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C22H27N5O3S/c1-22(2)9-6-16(7-10-22)18-12-15(8-11-31(29,30)24-3)4-5-19(18)27-21(28)20-25-14-17(13-23)26-20/h4-6,12,14,24H,7-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyJFHPSZVSWNTDNY-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.22
Rot. Bonds7

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994334) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994334
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCNS(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C22H27N5O3S/c1-22(2)9-6-16(7-10-22)18-12-15(8-11-31(29,30)24-3)4-5-19(18)27-21(28)20-25-14-17(13-23)26-20/h4-6,12,14,24H,7-11H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyJFHPSZVSWNTDNY-UHFFFAOYSA-N
XLogP3.22
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide (CID 58994334) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide is CNS(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is JFHPSZVSWNTDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2)9-6-16(7-10-22)18-12-15(8-11-31(29,30)24-3)4-5-19(18)27-21(28)20-25-14-17(13-23)26-20/h4-6,12,14,24H,7-11H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(methylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).