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

C14H12Cl2F3N3O4S — CID 139452983

IUPAC2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C14H12Cl2F3N3O4S/c1-26-8-2-4-9(5-3-8)27(24,25)21-12(23)10-11(15)22(13(16)20-10)7-6-14(17,18)19/h2-5H,6-7H2,1H3,(H,21,23)
InChIKeyMQKZLPPEQNZBIR-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.27
Rot. Bonds6

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

2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452983) has the molecular formula C14H12Cl2F3N3O4S and a molecular weight of 446.23 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452983
Molecular FormulaC14H12Cl2F3N3O4S
Molecular Weight446.23 g/mol
Exact Mass444.99
IUPAC Name2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C14H12Cl2F3N3O4S/c1-26-8-2-4-9(5-3-8)27(24,25)21-12(23)10-11(15)22(13(16)20-10)7-6-14(17,18)19/h2-5H,6-7H2,1H3,(H,21,23)
InChIKeyMQKZLPPEQNZBIR-UHFFFAOYSA-N
XLogP3.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.27
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-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452983) is 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2nc(Cl)n(CCC(F)(F)F)c2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is MQKZLPPEQNZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O4S/c1-26-8-2-4-9(5-3-8)27(24,25)21-12(23)10-11(15)22(13(16)20-10)7-6-14(17,18)19/h2-5H,6-7H2,1H3,(H,21,23).
What are the key properties of 2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
2,5-dichloro-N-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 446.23 g/mol, XLogP of 3.27, 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-(4-methoxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).