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

C21H25N5O3S — CID 24759399

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H25N5O3S/c1-21(2)8-5-15(6-9-21)17-11-14(7-10-30(23,28)29)3-4-18(17)26-20(27)19-24-13-16(12-22)25-19/h3-5,11,13H,6-10H2,1-2H3,(H,24,25)(H,26,27)(H2,23,28,29)
InChIKeyCIFWZFDGZATBPN-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.96
Rot. Bonds6

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24759399) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24759399
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C21H25N5O3S/c1-21(2)8-5-15(6-9-21)17-11-14(7-10-30(23,28)29)3-4-18(17)26-20(27)19-24-13-16(12-22)25-19/h3-5,11,13H,6-10H2,1-2H3,(H,24,25)(H,26,27)(H2,23,28,29)
InChIKeyCIFWZFDGZATBPN-UHFFFAOYSA-N
XLogP2.96
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.96
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-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide (CID 24759399) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(CCS(N)(=O)=O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is CIFWZFDGZATBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-21(2)8-5-15(6-9-21)17-11-14(7-10-30(23,28)29)3-4-18(17)26-20(27)19-24-13-16(12-22)25-19/h3-5,11,13H,6-10H2,1-2H3,(H,24,25)(H,26,27)(H2,23,28,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.96, 6 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-sulfamoylethyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24759399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).