7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C25H21ClF3NO2S — CID 144958616

IUPAC7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC(F)(F)c1cccc(S(=O)(=O)N2CCCc3ccc(/C=C/c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C25H21ClF3NO2S/c1-25(28,29)19-6-2-7-20(16-19)33(31,32)30-14-4-5-18-12-10-17(15-24(18)30)11-13-21-22(26)8-3-9-23(21)27/h2-3,6-13,15-16H,4-5,14H2,1H3/b13-11+
InChIKeyMVSRNOCBKSLDQC-ACCUITESSA-N
MW491.96 g/mol
LogP6.90
Rot. Bonds5

About 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 144958616) has the molecular formula C25H21ClF3NO2S and a molecular weight of 491.96 g/mol. Its IUPAC name is 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID144958616
Molecular FormulaC25H21ClF3NO2S
Molecular Weight491.96 g/mol
Exact Mass491.09
IUPAC Name7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC(F)(F)c1cccc(S(=O)(=O)N2CCCc3ccc(/C=C/c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C25H21ClF3NO2S/c1-25(28,29)19-6-2-7-20(16-19)33(31,32)30-14-4-5-18-12-10-17(15-24(18)30)11-13-21-22(26)8-3-9-23(21)27/h2-3,6-13,15-16H,4-5,14H2,1H3/b13-11+
InChIKeyMVSRNOCBKSLDQC-ACCUITESSA-N
XLogP6.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl] methanesulfonate
CID 123267269
(3R)-7-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 154389080
(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
CID 126662289
methyl 3-[(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-2,2-dimethylpropanoate
CID 129293335
1-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-amine
CID 62266376
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
4-[6-[2-(2-chloro-6-fluorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 123212774
7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 118348713
7-[(2-chloro-6-fluorophenyl)methoxy]-1-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 118343214
6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 144958562
7-[(2-chloro-6-cyclopropylphenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 123957617
1-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-amine
CID 62267076

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 144958616) is 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CC(F)(F)c1cccc(S(=O)(=O)N2CCCc3ccc(/C=C/c4c(F)cccc4Cl)cc32)c1.
What is the InChIKey of 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is MVSRNOCBKSLDQC-ACCUITESSA-N. The full InChI is InChI=1S/C25H21ClF3NO2S/c1-25(28,29)19-6-2-7-20(16-19)33(31,32)30-14-4-5-18-12-10-17(15-24(18)30)11-13-21-22(26)8-3-9-23(21)27/h2-3,6-13,15-16H,4-5,14H2,1H3/b13-11+.
What are the key properties of 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 491.96 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-1-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 144958616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).