8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline

C18H17BrN2O2S — CID 69373232

IUPAC8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cncc(Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C18H17BrN2O2S/c1-18(2,24(3,22)23)14-7-12-5-4-6-21-17(12)16(9-14)13-8-15(19)11-20-10-13/h4-11H,1-3H3
InChIKeyIZXTVPCDSCGHOG-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.34
Rot. Bonds3

About 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline

8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 69373232) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID69373232
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cncc(Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C18H17BrN2O2S/c1-18(2,24(3,22)23)14-7-12-5-4-6-21-17(12)16(9-14)13-8-15(19)11-20-10-13/h4-11H,1-3H3
InChIKeyIZXTVPCDSCGHOG-UHFFFAOYSA-N
XLogP4.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 69373232) is 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cncc(Br)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is IZXTVPCDSCGHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-18(2,24(3,22)23)14-7-12-5-4-6-21-17(12)16(9-14)13-8-15(19)11-20-10-13/h4-11H,1-3H3.
What are the key properties of 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 405.32 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 69373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).