6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline

C30H27N3O4S2 — CID 11376358

IUPAC6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline
SMILESCCS(=O)(=O)C(C)c1cc(-c2cccc(-c3nccnc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C30H27N3O4S2/c1-4-39(36,37)20(2)25-18-23-9-6-14-31-28(23)27(19-25)22-7-5-8-24(17-22)30-29(32-15-16-33-30)21-10-12-26(13-11-21)38(3,34)35/h5-20H,4H2,1-3H3
InChIKeyUPISWTHSKIAUNL-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.93
Rot. Bonds7

About 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline

6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline (PubChem CID 11376358) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline
PubChem CID11376358
Molecular FormulaC30H27N3O4S2
Molecular Weight557.70 g/mol
Exact Mass557.14
IUPAC Name6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline
SMILESCCS(=O)(=O)C(C)c1cc(-c2cccc(-c3nccnc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C30H27N3O4S2/c1-4-39(36,37)20(2)25-18-23-9-6-14-31-28(23)27(19-25)22-7-5-8-24(17-22)30-29(32-15-16-33-30)21-10-12-26(13-11-21)38(3,34)35/h5-20H,4H2,1-3H3
InChIKeyUPISWTHSKIAUNL-UHFFFAOYSA-N
XLogP5.93
TPSA106.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline?
The IUPAC name of 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline (CID 11376358) is 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline.
What is the SMILES notation for 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline?
The canonical SMILES for 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline is CCS(=O)(=O)C(C)c1cc(-c2cccc(-c3nccnc3-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline?
The InChIKey is UPISWTHSKIAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c1-4-39(36,37)20(2)25-18-23-9-6-14-31-28(23)27(19-25)22-7-5-8-24(17-22)30-29(32-15-16-33-30)21-10-12-26(13-11-21)38(3,34)35/h5-20H,4H2,1-3H3.
What are the key properties of 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline?
6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline has a molecular weight of 557.70 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylsulfonylethyl)-8-[3-[3-(4-methylsulfonylphenyl)pyrazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 11376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).