(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine

C16H21NO2S — CID 139037679

IUPAC(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CCC[C@@H]12
InChIInChI=1S/C16H21NO2S/c1-12-6-8-15(9-7-12)20(18,19)17-10-13(2)16-5-3-4-14(16)11-17/h6-9,14,16H,2-5,10-11H2,1H3/t14-,16+/m1/s1
InChIKeyWGTUJUPXWKGOJG-ZBFHGGJFSA-N
MW291.42 g/mol
LogP2.97
Rot. Bonds2

About (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine

(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine (PubChem CID 139037679) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
PubChem CID139037679
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CCC[C@@H]12
InChIInChI=1S/C16H21NO2S/c1-12-6-8-15(9-7-12)20(18,19)17-10-13(2)16-5-3-4-14(16)11-17/h6-9,14,16H,2-5,10-11H2,1H3/t14-,16+/m1/s1
InChIKeyWGTUJUPXWKGOJG-ZBFHGGJFSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol
CID 11681323
(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859
(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922540
3-[(4-fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The IUPAC name of (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine (CID 139037679) is (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine.
What is the SMILES notation for (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The canonical SMILES for (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2CCC[C@@H]12.
What is the InChIKey of (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The InChIKey is WGTUJUPXWKGOJG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-6-8-15(9-7-12)20(18,19)17-10-13(2)16-5-3-4-14(16)11-17/h6-9,14,16H,2-5,10-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine has a molecular weight of 291.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine is sourced from PubChem (CID 139037679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).