3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one

C16H10ClF3N2O3S — CID 153379627

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-14-6-5-12(9-13(14)16(18,19)20)26(24,25)11-3-1-10(2-4-11)22-8-7-21-15(22)23/h1-9H,(H,21,23)
InChIKeyNGRCLILKUAXASY-UHFFFAOYSA-N
MW402.78 g/mol
LogP3.67
Rot. Bonds3

About 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one

3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one (PubChem CID 153379627) has the molecular formula C16H10ClF3N2O3S and a molecular weight of 402.78 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one
PubChem CID153379627
Molecular FormulaC16H10ClF3N2O3S
Molecular Weight402.78 g/mol
Exact Mass402.01
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10ClF3N2O3S/c17-14-6-5-12(9-13(14)16(18,19)20)26(24,25)11-3-1-10(2-4-11)22-8-7-21-15(22)23/h1-9H,(H,21,23)
InChIKeyNGRCLILKUAXASY-UHFFFAOYSA-N
XLogP3.67
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one (CID 153379627) is 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one is O=c1[nH]ccn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one?
The InChIKey is NGRCLILKUAXASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3S/c17-14-6-5-12(9-13(14)16(18,19)20)26(24,25)11-3-1-10(2-4-11)22-8-7-21-15(22)23/h1-9H,(H,21,23).
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one?
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one has a molecular weight of 402.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-imidazol-2-one is sourced from PubChem (CID 153379627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).