N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide

C18H14ClF2N3O3S2 — CID 155116121

IUPACN-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide
SMILESCSc1cccc(Cl)c1S(=O)(=O)NC(=O)c1cn(C)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C18H14ClF2N3O3S2/c1-24-9-13(22-17(24)15-11(20)6-4-7-12(15)21)18(25)23-29(26,27)16-10(19)5-3-8-14(16)28-2/h3-9H,1-2H3,(H,23,25)
InChIKeyWVWVFSROFRBRMR-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.86
Rot. Bonds5

About N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide

N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide (PubChem CID 155116121) has the molecular formula C18H14ClF2N3O3S2 and a molecular weight of 457.91 g/mol. Its IUPAC name is N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide
PubChem CID155116121
Molecular FormulaC18H14ClF2N3O3S2
Molecular Weight457.91 g/mol
Exact Mass457.01
IUPAC NameN-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide
SMILESCSc1cccc(Cl)c1S(=O)(=O)NC(=O)c1cn(C)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C18H14ClF2N3O3S2/c1-24-9-13(22-17(24)15-11(20)6-4-7-12(15)21)18(25)23-29(26,27)16-10(19)5-3-8-14(16)28-2/h3-9H,1-2H3,(H,23,25)
InChIKeyWVWVFSROFRBRMR-UHFFFAOYSA-N
XLogP3.86
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide (CID 155116121) is N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide is CSc1cccc(Cl)c1S(=O)(=O)NC(=O)c1cn(C)c(-c2c(F)cccc2F)n1.
What is the InChIKey of N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide?
The InChIKey is WVWVFSROFRBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O3S2/c1-24-9-13(22-17(24)15-11(20)6-4-7-12(15)21)18(25)23-29(26,27)16-10(19)5-3-8-14(16)28-2/h3-9H,1-2H3,(H,23,25).
What are the key properties of N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide?
N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylsulfanylphenyl)sulfonyl-2-(2,6-difluorophenyl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 155116121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).