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

C17H21NO3S — CID 72974995

IUPAC7-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)CC2C(C)C(=O)CC12
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
InChIKeyGGINHUBZWAVLDW-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.40
Rot. Bonds2

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

7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one (PubChem CID 72974995) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
PubChem CID72974995
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name7-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)CC2C(C)C(=O)CC12
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
InChIKeyGGINHUBZWAVLDW-UHFFFAOYSA-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

(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
(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
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
3-[(4-fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one (CID 72974995) is 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 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for 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)CC2C(C)C(=O)CC12.
What is the InChIKey of 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
The InChIKey is GGINHUBZWAVLDW-UHFFFAOYSA-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.
What are the key properties of 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one?
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 7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 72974995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).