2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C14H11Cl3F3N3O4S — CID 139452887

IUPAC2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C14H11Cl3F3N3O4S/c1-27-7-2-3-8(15)9(6-7)28(25,26)22-12(24)10-11(16)23(13(17)21-10)5-4-14(18,19)20/h2-3,6H,4-5H2,1H3,(H,22,24)
InChIKeyXWNOVEPQEDLDDG-UHFFFAOYSA-N
MW480.68 g/mol
LogP3.92
Rot. Bonds6

About 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452887) has the molecular formula C14H11Cl3F3N3O4S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452887
Molecular FormulaC14H11Cl3F3N3O4S
Molecular Weight480.68 g/mol
Exact Mass478.95
IUPAC Name2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C14H11Cl3F3N3O4S/c1-27-7-2-3-8(15)9(6-7)28(25,26)22-12(24)10-11(16)23(13(17)21-10)5-4-14(18,19)20/h2-3,6H,4-5H2,1H3,(H,22,24)
InChIKeyXWNOVEPQEDLDDG-UHFFFAOYSA-N
XLogP3.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452887) is 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is COc1ccc(Cl)c(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)c1.
What is the InChIKey of 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is XWNOVEPQEDLDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3F3N3O4S/c1-27-7-2-3-8(15)9(6-7)28(25,26)22-12(24)10-11(16)23(13(17)21-10)5-4-14(18,19)20/h2-3,6H,4-5H2,1H3,(H,22,24).
What are the key properties of 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).