6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one

C22H25NO4S — CID 58452815

IUPAC6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(/C(=C/C2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)ccc1CO
InChIInChI=1S/C22H25NO4S/c24-14-17-7-12-21(23-22(17)25)20(13-15-3-1-2-4-15)16-5-8-18(9-6-16)28(26,27)19-10-11-19/h5-9,12-13,15,19,24H,1-4,10-11,14H2,(H,23,25)/b20-13+
InChIKeyJKEXNCFZQAWKJB-DEDYPNTBSA-N
MW399.51 g/mol
LogP3.43
Rot. Bonds6

About 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one

6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one (PubChem CID 58452815) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one
PubChem CID58452815
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(/C(=C/C2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)ccc1CO
InChIInChI=1S/C22H25NO4S/c24-14-17-7-12-21(23-22(17)25)20(13-15-3-1-2-4-15)16-5-8-18(9-6-16)28(26,27)19-10-11-19/h5-9,12-13,15,19,24H,1-4,10-11,14H2,(H,23,25)/b20-13+
InChIKeyJKEXNCFZQAWKJB-DEDYPNTBSA-N
XLogP3.43
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
CID 67399288
4-[2-cyclopentyl-1-(5-methyl-6-oxo-1H-pyridin-2-yl)ethenyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67398996
3-chloro-6-[(E)-1-(4-cyclopropylsulfonylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]-1H-pyridin-2-one
CID 58452681
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67399724
3-cyclopropyl-6-[(Z)-1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-1H-pyridin-2-one
CID 67399450
6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 58452401
6-[1-[3-chloro-4-[3-(diethylamino)propylsulfanyl]phenyl]-2-cyclopentylethenyl]-3-ethyl-1H-pyridin-2-one
CID 67400032
3-cyclopropyl-6-[(E)-4-hydroxy-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyridin-2-one
CID 58452675
4-cycloheptylsulfonylbenzoic acid
CID 82925823
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 67228625
3-cyclopropyl-6-[2-[(2R)-5-oxopyrrolidin-2-yl]-1-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1H-pyridin-2-one
CID 67398857

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one?
The IUPAC name of 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one (CID 58452815) is 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one is O=c1[nH]c(/C(=C/C2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)ccc1CO.
What is the InChIKey of 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one?
The InChIKey is JKEXNCFZQAWKJB-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-14-17-7-12-21(23-22(17)25)20(13-15-3-1-2-4-15)16-5-8-18(9-6-16)28(26,27)19-10-11-19/h5-9,12-13,15,19,24H,1-4,10-11,14H2,(H,23,25)/b20-13+.
What are the key properties of 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one?
6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one has a molecular weight of 399.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-cyclopentyl-1-(4-cyclopropylsulfonylphenyl)ethenyl]-3-(hydroxymethyl)-1H-pyridin-2-one is sourced from PubChem (CID 58452815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).