2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine

C23H26N2O3S — CID 59331433

IUPAC2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ccccn3)[nH]2)cc1
InChIInChI=1S/C23H26N2O3S/c1-29(26,27)19-7-5-18(6-8-19)20(16-17-11-14-28-15-12-17)21-9-10-23(25-21)22-4-2-3-13-24-22/h2-10,13,17,20,25H,11-12,14-16H2,1H3
InChIKeyKGVPNVZDTUGYLX-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.43
Rot. Bonds6

About 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine

2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine (PubChem CID 59331433) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine.

Molecular Properties

Compound Name2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
PubChem CID59331433
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ccccn3)[nH]2)cc1
InChIInChI=1S/C23H26N2O3S/c1-29(26,27)19-7-5-18(6-8-19)20(16-17-11-14-28-15-12-17)21-9-10-23(25-21)22-4-2-3-13-24-22/h2-10,13,17,20,25H,11-12,14-16H2,1H3
InChIKeyKGVPNVZDTUGYLX-UHFFFAOYSA-N
XLogP4.43
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine?
The IUPAC name of 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine (CID 59331433) is 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine.
What is the SMILES notation for 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine?
The canonical SMILES for 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine is CS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3ccccn3)[nH]2)cc1.
What is the InChIKey of 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine?
The InChIKey is KGVPNVZDTUGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-29(26,27)19-7-5-18(6-8-19)20(16-17-11-14-28-15-12-17)21-9-10-23(25-21)22-4-2-3-13-24-22/h2-10,13,17,20,25H,11-12,14-16H2,1H3.
What are the key properties of 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine?
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine has a molecular weight of 410.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine is sourced from PubChem (CID 59331433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).