1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide

C21H17ClF3N3O3S — CID 57075424

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)C=Cc2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-14-26-19(20(29)27-32(30,31)10-9-15-5-3-2-4-6-15)13-28(14)12-16-7-8-17(11-18(16)22)21(23,24)25/h2-11,13H,12H2,1H3,(H,27,29)
InChIKeyJBSCYHOXDGUVOB-UHFFFAOYSA-N
MW483.90 g/mol
LogP4.64
Rot. Bonds6

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide

1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide (PubChem CID 57075424) 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]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide
PubChem CID57075424
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)C=Cc2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-14-26-19(20(29)27-32(30,31)10-9-15-5-3-2-4-6-15)13-28(14)12-16-7-8-17(11-18(16)22)21(23,24)25/h2-11,13H,12H2,1H3,(H,27,29)
InChIKeyJBSCYHOXDGUVOB-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
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]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide (CID 57075424) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide is Cc1nc(C(=O)NS(=O)(=O)C=Cc2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide?
The InChIKey is JBSCYHOXDGUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-14-26-19(20(29)27-32(30,31)10-9-15-5-3-2-4-6-15)13-28(14)12-16-7-8-17(11-18(16)22)21(23,24)25/h2-11,13H,12H2,1H3,(H,27,29).
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide?
1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 4.64, 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]-2-methyl-N-(2-phenylethenylsulfonyl)imidazole-4-carboxamide is sourced from PubChem (CID 57075424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).