8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C28H27NO4S2 — CID 22083698

IUPAC8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S2/c1-28(2,35(4,32)33)24-18-23-9-6-16-29-27(23)26(19-24)22-8-5-7-21(17-22)11-10-20-12-14-25(15-13-20)34(3,30)31/h5-19H,1-4H3/b11-10+
InChIKeyLYPUWEHVNYRAIG-ZHACJKMWSA-N
MW505.66 g/mol
LogP5.76
Rot. Bonds6

About 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 22083698) has the molecular formula C28H27NO4S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID22083698
Molecular FormulaC28H27NO4S2
Molecular Weight505.66 g/mol
Exact Mass505.14
IUPAC Name8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S2/c1-28(2,35(4,32)33)24-18-23-9-6-16-29-27(23)26(19-24)22-8-5-7-21(17-22)11-10-20-12-14-25(15-13-20)34(3,30)31/h5-19H,1-4H3/b11-10+
InChIKeyLYPUWEHVNYRAIG-ZHACJKMWSA-N
XLogP5.76
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10121561
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-N-propan-2-ylprop-2-enamide
CID 68882310
6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
CID 68956658
(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
CID 10303891
3-methyl-5-[(E)-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethenyl]-2,3-dihydro-1,2,4-oxadiazole
CID 142166928
3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
CID 10210431
2,2,2-trifluoro-N-(4-methylsulfonylphenyl)-N-[1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]acetamide
CID 10290085
(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
CID 22083673
methyl (2R)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propanoate
CID 142200032
8-[3-[2-[bis(2,2,2-trifluoroethyl)phosphoryl]-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10283805
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 22083698) is 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is LYPUWEHVNYRAIG-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H27NO4S2/c1-28(2,35(4,32)33)24-18-23-9-6-16-29-27(23)26(19-24)22-8-5-7-21(17-22)11-10-20-12-14-25(15-13-20)34(3,30)31/h5-19H,1-4H3/b11-10+.
What are the key properties of 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 505.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 22083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).