1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one

C19H24N2O5S — CID 77192720

IUPAC1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
SMILESCc1cc(C(=O)N2CC(O)C2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C19H24N2O5S/c1-13-9-15(19(24)20-11-17(23)12-20)10-14(2)18(13)5-8-27(25,26)21-6-3-16(22)4-7-21/h5,8-10,17,23H,3-4,6-7,11-12H2,1-2H3
InChIKeyGLYKIMSVQIJFEI-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.09
Rot. Bonds4

About 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one

1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one (PubChem CID 77192720) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
PubChem CID77192720
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
SMILESCc1cc(C(=O)N2CC(O)C2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1
InChIInChI=1S/C19H24N2O5S/c1-13-9-15(19(24)20-11-17(23)12-20)10-14(2)18(13)5-8-27(25,26)21-6-3-16(22)4-7-21/h5,8-10,17,23H,3-4,6-7,11-12H2,1-2H3
InChIKeyGLYKIMSVQIJFEI-UHFFFAOYSA-N
XLogP1.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidine-4-carboxamide
CID 66817321
1-[2-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one
CID 77192736
4-amino-1-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidine-4-carboxamide
CID 66817203
4-amino-1-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonylpiperidine-4-carboxamide
CID 66817202
8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one
CID 157441835
8-[(E)-2-[2,6-dimethyl-4-(4-oxopiperidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817737
8-[(E)-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817110
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817196
2-(3,4-dichlorophenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817159
(3-hydroxyazetidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103957501
2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817810
8-[2-[4-(3-fluoropyrrolidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817927

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The IUPAC name of 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one (CID 77192720) is 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The canonical SMILES for 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one is Cc1cc(C(=O)N2CC(O)C2)cc(C)c1C=CS(=O)(=O)N1CCC(=O)CC1.
What is the InChIKey of 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
The InChIKey is GLYKIMSVQIJFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-13-9-15(19(24)20-11-17(23)12-20)10-14(2)18(13)5-8-27(25,26)21-6-3-16(22)4-7-21/h5,8-10,17,23H,3-4,6-7,11-12H2,1-2H3.
What are the key properties of 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one?
1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]piperidin-4-one is sourced from PubChem (CID 77192720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).