4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

C25H19F3N2O4S — CID 46225197

IUPAC4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H19F3N2O4S/c1-2-35(32,33)18-9-4-8-17(13-18)34-16-7-3-6-15(12-16)22-19-10-5-11-21(25(26,27)28)23(19)30-14-20(22)24(29)31/h3-14H,2H2,1H3,(H2,29,31)
InChIKeyCKHYMMLNOQQEMV-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.61
Rot. Bonds6

About 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46225197) has the molecular formula C25H19F3N2O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46225197
Molecular FormulaC25H19F3N2O4S
Molecular Weight500.50 g/mol
Exact Mass500.10
IUPAC Name4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H19F3N2O4S/c1-2-35(32,33)18-9-4-8-17(13-18)34-16-7-3-6-15(12-16)22-19-10-5-11-21(25(26,27)28)23(19)30-14-20(22)24(29)31/h3-14H,2H2,1H3,(H2,29,31)
InChIKeyCKHYMMLNOQQEMV-UHFFFAOYSA-N
XLogP5.61
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46225197) is 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is CKHYMMLNOQQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4S/c1-2-35(32,33)18-9-4-8-17(13-18)34-16-7-3-6-15(12-16)22-19-10-5-11-21(25(26,27)28)23(19)30-14-20(22)24(29)31/h3-14H,2H2,1H3,(H2,29,31).
What are the key properties of 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46225197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).