5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one

C22H25NO4S — CID 123821430

IUPAC5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one
SMILESCS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)C2)C2CC=C(C3CC3)C(=O)N2)cc1
InChIInChI=1S/C22H25NO4S/c1-28(26,27)18-8-5-16(6-9-18)20(13-14-2-7-17(24)12-14)21-11-10-19(15-3-4-15)22(25)23-21/h5-6,8-10,13-15,21H,2-4,7,11-12H2,1H3,(H,23,25)/t14-,21?/m0/s1
InChIKeyHKLQXQNHSGDGNQ-YXWRBFHGSA-N
MW399.51 g/mol
LogP3.07
Rot. Bonds5

About 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one

5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one (PubChem CID 123821430) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one
PubChem CID123821430
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one
SMILESCS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)C2)C2CC=C(C3CC3)C(=O)N2)cc1
InChIInChI=1S/C22H25NO4S/c1-28(26,27)18-8-5-16(6-9-18)20(13-14-2-7-17(24)12-14)21-11-10-19(15-3-4-15)22(25)23-21/h5-6,8-10,13-15,21H,2-4,7,11-12H2,1H3,(H,23,25)/t14-,21?/m0/s1
InChIKeyHKLQXQNHSGDGNQ-YXWRBFHGSA-N
XLogP3.07
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-6-[(Z)-1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-1H-pyridin-2-one
CID 67399450
6-[1-(4-cyclopropylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-ethyl-1H-pyridin-2-one
CID 67399288
(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 150155729
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454
(1S,5R)-7-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505590
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
3-cyclopropyl-6-[(E)-4-hydroxy-1-(4-methylsulfonylphenyl)but-1-enyl]-1H-pyridin-2-one
CID 58452675
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70195456
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67398693

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one?
The IUPAC name of 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one (CID 123821430) is 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one.
What is the SMILES notation for 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one?
The canonical SMILES for 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one is CS(=O)(=O)c1ccc(C(=C[C@H]2CCC(=O)C2)C2CC=C(C3CC3)C(=O)N2)cc1.
What is the InChIKey of 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one?
The InChIKey is HKLQXQNHSGDGNQ-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-28(26,27)18-8-5-16(6-9-18)20(13-14-2-7-17(24)12-14)21-11-10-19(15-3-4-15)22(25)23-21/h5-6,8-10,13-15,21H,2-4,7,11-12H2,1H3,(H,23,25)/t14-,21?/m0/s1.
What are the key properties of 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one?
5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one has a molecular weight of 399.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[1-(4-methylsulfonylphenyl)-2-[(1S)-3-oxocyclopentyl]ethenyl]-2,3-dihydro-1H-pyridin-6-one is sourced from PubChem (CID 123821430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).