(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one

C17H21NO3S — CID 11472651

IUPAC(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H21NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-16H,2,8-10H2,1,3H3/t13-,15-,16-/m0/s1
InChIKeyGGINHUBZWAVLDW-BPUTZDHNSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds2

About (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one

(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one (PubChem CID 11472651) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
PubChem CID11472651
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H21NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-16H,2,8-10H2,1,3H3/t13-,15-,16-/m0/s1
InChIKeyGGINHUBZWAVLDW-BPUTZDHNSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.40
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

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
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
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
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
1-[1-(4-Methylphenyl)sulfonyl-4-phenylpiperidin-4-yl]ethanone
CID 20644460
6-piperidin-1-yl-1-[(4R)-4-propyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]hexan-1-one
CID 57142534
(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
CID 11256529
(4R,4aS,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
CID 11347815

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one (CID 11472651) is (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one.
What is the SMILES notation for (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The InChIKey is GGINHUBZWAVLDW-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-16H,2,8-10H2,1,3H3/t13-,15-,16-/m0/s1.
What are the key properties of (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
(4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one has a molecular weight of 319.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 11472651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).