2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone

C15H13Cl2F3N2O3S — CID 157237651

IUPAC2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone
SMILESCC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C15H13Cl2F3N2O3S/c1-9(6-15(18,19)20)22-8-21-13(14(22)17)12(23)7-26(24,25)11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyAUVCVBATNKLJHH-UHFFFAOYSA-N
MW429.25 g/mol
LogP4.36
Rot. Bonds6

About 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone

2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone (PubChem CID 157237651) has the molecular formula C15H13Cl2F3N2O3S and a molecular weight of 429.25 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone
PubChem CID157237651
Molecular FormulaC15H13Cl2F3N2O3S
Molecular Weight429.25 g/mol
Exact Mass428.00
IUPAC Name2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone
SMILESCC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C15H13Cl2F3N2O3S/c1-9(6-15(18,19)20)22-8-21-13(14(22)17)12(23)7-26(24,25)11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3
InChIKeyAUVCVBATNKLJHH-UHFFFAOYSA-N
XLogP4.36
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone (CID 157237651) is 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone is CC(CC(F)(F)F)n1cnc(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone?
The InChIKey is AUVCVBATNKLJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N2O3S/c1-9(6-15(18,19)20)22-8-21-13(14(22)17)12(23)7-26(24,25)11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone?
2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone has a molecular weight of 429.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-1-[5-chloro-1-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethanone is sourced from PubChem (CID 157237651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).