(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one

C18H23NO3S — CID 134954862

IUPAC(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
SMILESC=CC[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C18H23NO3S/c1-3-9-18-12-16(20)11-15(18)8-10-19(13-18)23(21,22)17-6-4-14(2)5-7-17/h3-7,15H,1,8-13H2,2H3/t15-,18-/m0/s1
InChIKeyMPSTWBYXEONZNU-YJBOKZPZSA-N
MW333.45 g/mol
LogP2.93
Rot. Bonds4

About (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one

(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one (PubChem CID 134954862) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
PubChem CID134954862
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one
SMILESC=CC[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C18H23NO3S/c1-3-9-18-12-16(20)11-15(18)8-10-19(13-18)23(21,22)17-6-4-14(2)5-7-17/h3-7,15H,1,8-13H2,2H3/t15-,18-/m0/s1
InChIKeyMPSTWBYXEONZNU-YJBOKZPZSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
2-[(1S,2R,5R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]cyclohexan-1-one
CID 42627936
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
N-[(E,2R)-1-[(4aS,7aR)-2-(4-methylphenyl)sulfonyl-6-oxo-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-7a-yl]pent-3-en-2-yl]-2,2,2-trifluoro-N-hex-5-enylacetamide
CID 134955035
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
Cis-5-Methylene-N-tosyl 3-azabicyclo[4.3.0]nonane
CID 139037679

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one (CID 134954862) is (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one.
What is the SMILES notation for (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one is C=CC[C@@]12CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
The InChIKey is MPSTWBYXEONZNU-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-9-18-12-16(20)11-15(18)8-10-19(13-18)23(21,22)17-6-4-14(2)5-7-17/h3-7,15H,1,8-13H2,2H3/t15-,18-/m0/s1.
What are the key properties of (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one?
(4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one has a molecular weight of 333.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2-(4-methylphenyl)sulfonyl-7a-prop-2-enyl-1,3,4,4a,5,7-hexahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 134954862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).