4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine

C19H23NO3S — CID 142980691

IUPAC4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine
SMILESCc1ccc(S(=O)(=O)C(CC2CCOCC2)c2ccncc2)cc1
InChIInChI=1S/C19H23NO3S/c1-15-2-4-18(5-3-15)24(21,22)19(17-6-10-20-11-7-17)14-16-8-12-23-13-9-16/h2-7,10-11,16,19H,8-9,12-14H2,1H3
InChIKeyIBDFHHWOYWXAOW-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.72
Rot. Bonds5

About 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine

4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine (PubChem CID 142980691) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine
PubChem CID142980691
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine
SMILESCc1ccc(S(=O)(=O)C(CC2CCOCC2)c2ccncc2)cc1
InChIInChI=1S/C19H23NO3S/c1-15-2-4-18(5-3-15)24(21,22)19(17-6-10-20-11-7-17)14-16-8-12-23-13-9-16/h2-7,10-11,16,19H,8-9,12-14H2,1H3
InChIKeyIBDFHHWOYWXAOW-UHFFFAOYSA-N
XLogP3.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine (CID 142980691) is 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine is Cc1ccc(S(=O)(=O)C(CC2CCOCC2)c2ccncc2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine?
The InChIKey is IBDFHHWOYWXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-15-2-4-18(5-3-15)24(21,22)19(17-6-10-20-11-7-17)14-16-8-12-23-13-9-16/h2-7,10-11,16,19H,8-9,12-14H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine?
4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine has a molecular weight of 345.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine is sourced from PubChem (CID 142980691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).