8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline

C31H29N3O4S2 — CID 10303474

IUPAC8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline
SMILESCC(c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H29N3O4S2/c1-21(39(3,35)36)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)2)23-10-12-27(13-11-23)40(4,37)38/h5-21H,1-4H3/b29-18-
InChIKeyCRXGCTKNADZFQO-MIXAMLLLSA-N
MW571.72 g/mol
LogP5.73
Rot. Bonds7

About 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline

8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline (PubChem CID 10303474) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline.

Molecular Properties

Compound Name8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline
PubChem CID10303474
Molecular FormulaC31H29N3O4S2
Molecular Weight571.72 g/mol
Exact Mass571.16
IUPAC Name8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline
SMILESCC(c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H29N3O4S2/c1-21(39(3,35)36)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)2)23-10-12-27(13-11-23)40(4,37)38/h5-21H,1-4H3/b29-18-
InChIKeyCRXGCTKNADZFQO-MIXAMLLLSA-N
XLogP5.73
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-(thiophen-3-ylmethyl)pyridine-3-sulfonamide
CID 44391522
N-benzyl-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]pyridine-3-sulfonamide
CID 44391540
8-(3-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 9980809
4-(2-(4-(methylsulfinyl)phenyl)-4-(naphthalen-2-yl)-1H-imidazol-5-yl)pyridine
CID 10309830
3-[1-(4-Methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazol-2-yl]-quinoline
CID 10693269
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-imidazole
CID 11121068
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-sulfonamide
CID 17758539
N-benzyl-N-(2-((4-cyanophenyl)((1-methyl-1H-imidazol-5-yl)methyl)amino)ethyl)quinoline-8-sulfonamide
CID 44416206
US10865384, Example 2e
CID 60034040
2-[3-[3-(4-Methylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
CID 58546882
[3-(3-benzyl-1H-imidazol-3-ium-1-yl)quinoxalin-2-yl](phenylsulfonyl)azanide
CID 1388851

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline?
The IUPAC name of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline (CID 10303474) is 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline.
What is the SMILES notation for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline?
The canonical SMILES for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline is CC(c1cc(-c2cccc(/C=C(/c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline?
The InChIKey is CRXGCTKNADZFQO-MIXAMLLLSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-21(39(3,35)36)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)2)23-10-12-27(13-11-23)40(4,37)38/h5-21H,1-4H3/b29-18-.
What are the key properties of 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline?
8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline has a molecular weight of 571.72 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(1-methylsulfonylethyl)quinoline is sourced from PubChem (CID 10303474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).