6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline

C25H22N6O2S — CID 68958878

IUPAC6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3cncc(-c4nn[nH]n4)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C25H22N6O2S/c1-25(2,34(3,32)33)21-12-18-8-5-9-27-23(18)22(13-21)17-7-4-6-16(10-17)19-11-20(15-26-14-19)24-28-30-31-29-24/h4-15H,1-3H3,(H,28,29,30,31)
InChIKeyZHLQGZDRDIYLCR-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.42
Rot. Bonds5

About 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline

6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline (PubChem CID 68958878) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline.

Molecular Properties

Compound Name6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
PubChem CID68958878
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3cncc(-c4nn[nH]n4)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C25H22N6O2S/c1-25(2,34(3,32)33)21-12-18-8-5-9-27-23(18)22(13-21)17-7-4-6-16(10-17)19-11-20(15-26-14-19)24-28-30-31-29-24/h4-15H,1-3H3,(H,28,29,30,31)
InChIKeyZHLQGZDRDIYLCR-UHFFFAOYSA-N
XLogP4.42
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline?
The IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline (CID 68958878) is 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline.
What is the SMILES notation for 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline?
The canonical SMILES for 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline is CC(C)(c1cc(-c2cccc(-c3cncc(-c4nn[nH]n4)c3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline?
The InChIKey is ZHLQGZDRDIYLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-25(2,34(3,32)33)21-12-18-8-5-9-27-23(18)22(13-21)17-7-4-6-16(10-17)19-11-20(15-26-14-19)24-28-30-31-29-24/h4-15H,1-3H3,(H,28,29,30,31).
What are the key properties of 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline?
6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline has a molecular weight of 470.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline is sourced from PubChem (CID 68958878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).