5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide

C16H17ClF3N3O4S — CID 139452920

IUPAC5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C16H17ClF3N3O4S/c1-10(2)27-11-3-5-12(6-4-11)28(25,26)22-15(24)13-14(17)23(9-21-13)8-7-16(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)
InChIKeyIWALLRWCNDIODG-UHFFFAOYSA-N
MW439.84 g/mol
LogP3.39
Rot. Bonds7

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

5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (PubChem CID 139452920) has the molecular formula C16H17ClF3N3O4S and a molecular weight of 439.84 g/mol. Its IUPAC name is 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
PubChem CID139452920
Molecular FormulaC16H17ClF3N3O4S
Molecular Weight439.84 g/mol
Exact Mass439.06
IUPAC Name5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C16H17ClF3N3O4S/c1-10(2)27-11-3-5-12(6-4-11)28(25,26)22-15(24)13-14(17)23(9-21-13)8-7-16(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24)
InChIKeyIWALLRWCNDIODG-UHFFFAOYSA-N
XLogP3.39
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 53.39
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-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide (CID 139452920) is 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is CC(C)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
The InChIKey is IWALLRWCNDIODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O4S/c1-10(2)27-11-3-5-12(6-4-11)28(25,26)22-15(24)13-14(17)23(9-21-13)8-7-16(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,22,24).
What are the key properties of 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide?
5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide has a molecular weight of 439.84 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-propan-2-yloxyphenyl)sulfonyl-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide is sourced from PubChem (CID 139452920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).