2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one

C34H32N2O5S2 — CID 10167862

IUPAC2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(C(=O)c3cccnc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C34H32N2O5S2/c1-34(2,43(4,40)41)28-20-26-10-7-17-36-32(26)30(21-28)25-9-5-8-23(18-25)19-31(33(37)27-11-6-16-35-22-27)24-12-14-29(15-13-24)42(3,38)39/h5-18,20-22,31H,19H2,1-4H3
InChIKeyAUOKKBJDDQDYTE-UHFFFAOYSA-N
MW612.77 g/mol
LogP6.19
Rot. Bonds9

About 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one

2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one (PubChem CID 10167862) has the molecular formula C34H32N2O5S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one
PubChem CID10167862
Molecular FormulaC34H32N2O5S2
Molecular Weight612.77 g/mol
Exact Mass612.18
IUPAC Name2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(C(=O)c3cccnc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C34H32N2O5S2/c1-34(2,43(4,40)41)28-20-26-10-7-17-36-32(26)30(21-28)25-9-5-8-23(18-25)19-31(33(37)27-11-6-16-35-22-27)24-12-14-29(15-13-24)42(3,38)39/h5-18,20-22,31H,19H2,1-4H3
InChIKeyAUOKKBJDDQDYTE-UHFFFAOYSA-N
XLogP6.19
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one (CID 10167862) is 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one is CC(C)(c1cc(-c2cccc(CC(C(=O)c3cccnc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one?
The InChIKey is AUOKKBJDDQDYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S2/c1-34(2,43(4,40)41)28-20-26-10-7-17-36-32(26)30(21-28)25-9-5-8-23(18-25)19-31(33(37)27-11-6-16-35-22-27)24-12-14-29(15-13-24)42(3,38)39/h5-18,20-22,31H,19H2,1-4H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one?
2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one has a molecular weight of 612.77 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 10167862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).