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

C19H15ClF3N3O3S — CID 56975751

IUPACN-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H15ClF3N3O3S/c1-12-24-17(18(27)25-30(28,29)15-5-3-2-4-6-15)11-26(12)10-13-7-8-14(9-16(13)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,25,27)
InChIKeyUAXBOTKMXCFMFS-UHFFFAOYSA-N
MW457.86 g/mol
LogP4.03
Rot. Bonds5

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

N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide (PubChem CID 56975751) has the molecular formula C19H15ClF3N3O3S and a molecular weight of 457.86 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide
PubChem CID56975751
Molecular FormulaC19H15ClF3N3O3S
Molecular Weight457.86 g/mol
Exact Mass457.05
IUPAC NameN-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H15ClF3N3O3S/c1-12-24-17(18(27)25-30(28,29)15-5-3-2-4-6-15)11-26(12)10-13-7-8-14(9-16(13)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,25,27)
InChIKeyUAXBOTKMXCFMFS-UHFFFAOYSA-N
XLogP4.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide (CID 56975751) is N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)NS(=O)(=O)c2ccccc2)cn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide?
The InChIKey is UAXBOTKMXCFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S/c1-12-24-17(18(27)25-30(28,29)15-5-3-2-4-6-15)11-26(12)10-13-7-8-14(9-16(13)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,25,27).
What are the key properties of N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide?
N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide has a molecular weight of 457.86 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 56975751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).