3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine

C16H14N2O2S — CID 67603612

IUPAC3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine
SMILESCS(=O)(=O)c1ccccc1-c1cc[nH]c1-c1cccnc1
InChIInChI=1S/C16H14N2O2S/c1-21(19,20)15-7-3-2-6-13(15)14-8-10-18-16(14)12-5-4-9-17-11-12/h2-11,18H,1H3
InChIKeyIWQZVOWYHYUMSH-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.15
Rot. Bonds3

About 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine

3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine (PubChem CID 67603612) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine.

Molecular Properties

Compound Name3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine
PubChem CID67603612
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine
SMILESCS(=O)(=O)c1ccccc1-c1cc[nH]c1-c1cccnc1
InChIInChI=1S/C16H14N2O2S/c1-21(19,20)15-7-3-2-6-13(15)14-8-10-18-16(14)12-5-4-9-17-11-12/h2-11,18H,1H3
InChIKeyIWQZVOWYHYUMSH-UHFFFAOYSA-N
XLogP3.15
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine?
The IUPAC name of 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine (CID 67603612) is 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine.
What is the SMILES notation for 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine?
The canonical SMILES for 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine is CS(=O)(=O)c1ccccc1-c1cc[nH]c1-c1cccnc1.
What is the InChIKey of 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine?
The InChIKey is IWQZVOWYHYUMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-21(19,20)15-7-3-2-6-13(15)14-8-10-18-16(14)12-5-4-9-17-11-12/h2-11,18H,1H3.
What are the key properties of 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine?
3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine has a molecular weight of 298.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine is sourced from PubChem (CID 67603612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).