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

C26H21F3N2O4S — CID 46225243

IUPAC4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-2-12-36(33,34)19-9-4-8-18(14-19)35-17-7-3-6-16(13-17)23-20-10-5-11-22(26(27,28)29)24(20)31-15-21(23)25(30)32/h3-11,13-15H,2,12H2,1H3,(H2,30,32)
InChIKeyJSBIMLQXMQAXBB-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.00
Rot. Bonds7

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

4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46225243) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46225243
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C26H21F3N2O4S/c1-2-12-36(33,34)19-9-4-8-18(14-19)35-17-7-3-6-16(13-17)23-20-10-5-11-22(26(27,28)29)24(20)31-15-21(23)25(30)32/h3-11,13-15H,2,12H2,1H3,(H2,30,32)
InChIKeyJSBIMLQXMQAXBB-UHFFFAOYSA-N
XLogP6.00
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46225243) is 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is JSBIMLQXMQAXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-2-12-36(33,34)19-9-4-8-18(14-19)35-17-7-3-6-16(13-17)23-20-10-5-11-22(26(27,28)29)24(20)31-15-21(23)25(30)32/h3-11,13-15H,2,12H2,1H3,(H2,30,32).
What are the key properties of 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-propylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46225243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).