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

C23H29N5O3S — CID 58994584

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)S(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H29N5O3S/c1-23(2)10-7-17(8-11-23)19-13-16(9-12-32(30,31)28(3)4)5-6-20(19)27-22(29)21-25-15-18(14-24)26-21/h5-7,13,15H,8-12H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyNCNQKLBRFAJHTM-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.56
Rot. Bonds7

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994584) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994584
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCN(C)S(=O)(=O)CCc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C23H29N5O3S/c1-23(2)10-7-17(8-11-23)19-13-16(9-12-32(30,31)28(3)4)5-6-20(19)27-22(29)21-25-15-18(14-24)26-21/h5-7,13,15H,8-12H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyNCNQKLBRFAJHTM-UHFFFAOYSA-N
XLogP3.56
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
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-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide (CID 58994584) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide is CN(C)S(=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-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is NCNQKLBRFAJHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-23(2)10-7-17(8-11-23)19-13-16(9-12-32(30,31)28(3)4)5-6-20(19)27-22(29)21-25-15-18(14-24)26-21/h5-7,13,15H,8-12H2,1-4H3,(H,25,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 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-(dimethylsulfamoyl)ethyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).