8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C29H31NO6S3 — CID 10232061

IUPAC8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H31NO6S3/c1-29(2,39(5,35)36)24-18-23-10-7-15-30-28(23)26(19-24)22-9-6-8-20(16-22)17-27(38(4,33)34)21-11-13-25(14-12-21)37(3,31)32/h6-16,18-19,27H,17H2,1-5H3
InChIKeyNQABHMIQSRWDFD-UHFFFAOYSA-N
MW585.77 g/mol
LogP4.91
Rot. Bonds8

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

8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10232061) has the molecular formula C29H31NO6S3 and a molecular weight of 585.77 g/mol. Its IUPAC name is 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10232061
Molecular FormulaC29H31NO6S3
Molecular Weight585.77 g/mol
Exact Mass585.13
IUPAC Name8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(CC(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C29H31NO6S3/c1-29(2,39(5,35)36)24-18-23-10-7-15-30-28(23)26(19-24)22-9-6-8-20(16-22)17-27(38(4,33)34)21-11-13-25(14-12-21)37(3,31)32/h6-16,18-19,27H,17H2,1-5H3
InChIKeyNQABHMIQSRWDFD-UHFFFAOYSA-N
XLogP4.91
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10232061) is 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(CC(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is NQABHMIQSRWDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S3/c1-29(2,39(5,35)36)24-18-23-10-7-15-30-28(23)26(19-24)22-9-6-8-20(16-22)17-27(38(4,33)34)21-11-13-25(14-12-21)37(3,31)32/h6-16,18-19,27H,17H2,1-5H3.
What are the key properties of 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 585.77 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-methylsulfonyl-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10232061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).