5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide

C15H15ClF3N3O4S — CID 139452879

IUPAC5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(C(C)CC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C15H15ClF3N3O4S/c1-9(7-15(17,18)19)22-8-20-12(13(22)16)14(23)21-27(24,25)11-5-3-10(26-2)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,21,23)
InChIKeyLUPXLBSANILHNX-UHFFFAOYSA-N
MW425.82 g/mol
LogP3.18
Rot. Bonds6

About 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide

5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide (PubChem CID 139452879) has the molecular formula C15H15ClF3N3O4S and a molecular weight of 425.82 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide
PubChem CID139452879
Molecular FormulaC15H15ClF3N3O4S
Molecular Weight425.82 g/mol
Exact Mass425.04
IUPAC Name5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(C(C)CC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C15H15ClF3N3O4S/c1-9(7-15(17,18)19)22-8-20-12(13(22)16)14(23)21-27(24,25)11-5-3-10(26-2)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,21,23)
InChIKeyLUPXLBSANILHNX-UHFFFAOYSA-N
XLogP3.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide (CID 139452879) is 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2ncn(C(C)CC(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide?
The InChIKey is LUPXLBSANILHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O4S/c1-9(7-15(17,18)19)22-8-20-12(13(22)16)14(23)21-27(24,25)11-5-3-10(26-2)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,21,23).
What are the key properties of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide?
5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide has a molecular weight of 425.82 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(4,4,4-trifluorobutan-2-yl)imidazole-4-carboxamide is sourced from PubChem (CID 139452879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).