5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione

C23H27NO5S — CID 59331326

IUPAC5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccccn2)cc1
InChIInChI=1S/C23H27NO5S/c1-30(27,28)19-7-5-18(6-8-19)20(16-17-11-14-29-15-12-17)22(25)9-10-23(26)21-4-2-3-13-24-21/h2-8,13,17,20H,9-12,14-16H2,1H3
InChIKeyOPOZULIRIOVNKY-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.62
Rot. Bonds9

About 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione

5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione (PubChem CID 59331326) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
PubChem CID59331326
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccccn2)cc1
InChIInChI=1S/C23H27NO5S/c1-30(27,28)19-7-5-18(6-8-19)20(16-17-11-14-29-15-12-17)22(25)9-10-23(26)21-4-2-3-13-24-21/h2-8,13,17,20H,9-12,14-16H2,1H3
InChIKeyOPOZULIRIOVNKY-UHFFFAOYSA-N
XLogP3.62
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione with MolForge

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Related Compounds

5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
CID 59331378
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
2-(4-methylsulfonylphenyl)-1-pyridin-2-ylethanone
CID 22350079
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 21094196
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
CID 59331465
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 46195122
ethyl 2-[4-(ethylsulfamoyl)phenyl]-3-(oxan-4-yl)propanoate
CID 21094177
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
4-methylsulfonyl-1-pyridin-2-ylbutan-1-one
CID 63192067
1-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]-5-(3-fluoro-4-methylsulfanylphenyl)-6-(oxan-4-yl)hexane-1,4-dione
CID 59331431

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The IUPAC name of 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione (CID 59331326) is 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione is CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ccccn2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The InChIKey is OPOZULIRIOVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-30(27,28)19-7-5-18(6-8-19)20(16-17-11-14-29-15-12-17)22(25)9-10-23(26)21-4-2-3-13-24-21/h2-8,13,17,20H,9-12,14-16H2,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione has a molecular weight of 429.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione is sourced from PubChem (CID 59331326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).