1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide

C21H17ClF3N3O3S — CID 57308099

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2cn(Cc3ccc(C(F)(F)F)cc3Cl)c(C)n2)cc1
InChIInChI=1S/C21H17ClF3N3O3S/c1-3-14-4-8-17(9-5-14)32(30,31)27-20(29)19-12-28(13(2)26-19)11-15-6-7-16(10-18(15)22)21(23,24)25/h3-10,12H,1,11H2,2H3,(H,27,29)
InChIKeyKJXJRQINGICXQY-UHFFFAOYSA-N
MW483.90 g/mol
LogP4.67
Rot. Bonds6

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide

1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide (PubChem CID 57308099) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide
PubChem CID57308099
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide
SMILESC=Cc1ccc(S(=O)(=O)NC(=O)c2cn(Cc3ccc(C(F)(F)F)cc3Cl)c(C)n2)cc1
InChIInChI=1S/C21H17ClF3N3O3S/c1-3-14-4-8-17(9-5-14)32(30,31)27-20(29)19-12-28(13(2)26-19)11-15-6-7-16(10-18(15)22)21(23,24)25/h3-10,12H,1,11H2,2H3,(H,27,29)
InChIKeyKJXJRQINGICXQY-UHFFFAOYSA-N
XLogP4.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide (CID 57308099) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide is C=Cc1ccc(S(=O)(=O)NC(=O)c2cn(Cc3ccc(C(F)(F)F)cc3Cl)c(C)n2)cc1.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide?
The InChIKey is KJXJRQINGICXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-3-14-4-8-17(9-5-14)32(30,31)27-20(29)19-12-28(13(2)26-19)11-15-6-7-16(10-18(15)22)21(23,24)25/h3-10,12H,1,11H2,2H3,(H,27,29).
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide?
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 57308099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).