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

C14H11ClF5N3O4S — CID 139452959

IUPAC5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CC(F)(F)C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C14H11ClF5N3O4S/c1-27-8-2-4-9(5-3-8)28(25,26)22-12(24)10-11(15)23(7-21-10)6-13(16,17)14(18,19)20/h2-5,7H,6H2,1H3,(H,22,24)
InChIKeyMAZDURCWDVUJFG-UHFFFAOYSA-N
MW447.77 g/mol
LogP2.86
Rot. Bonds6

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

5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide (PubChem CID 139452959) has the molecular formula C14H11ClF5N3O4S and a molecular weight of 447.77 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide
PubChem CID139452959
Molecular FormulaC14H11ClF5N3O4S
Molecular Weight447.77 g/mol
Exact Mass447.01
IUPAC Name5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2ncn(CC(F)(F)C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C14H11ClF5N3O4S/c1-27-8-2-4-9(5-3-8)28(25,26)22-12(24)10-11(15)23(7-21-10)6-13(16,17)14(18,19)20/h2-5,7H,6H2,1H3,(H,22,24)
InChIKeyMAZDURCWDVUJFG-UHFFFAOYSA-N
XLogP2.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide (CID 139452959) is 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2ncn(CC(F)(F)C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide?
The InChIKey is MAZDURCWDVUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF5N3O4S/c1-27-8-2-4-9(5-3-8)28(25,26)22-12(24)10-11(15)23(7-21-10)6-13(16,17)14(18,19)20/h2-5,7H,6H2,1H3,(H,22,24).
What are the key properties of 5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide?
5-chloro-N-(4-methoxyphenyl)sulfonyl-1-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide has a molecular weight of 447.77 g/mol, XLogP of 2.86, 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-(2,2,3,3,3-pentafluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).