1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone

C20H25NO3S — CID 139262191

IUPAC1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=CCC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C20H25NO3S/c1-14-5-7-18(8-6-14)25(23,24)21-12-19-15(2)11-17(16(3)22)9-10-20(19,4)13-21/h5-9,19H,2,10-13H2,1,3-4H3
InChIKeyWDICAAICWNUFRO-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.49
Rot. Bonds3

About 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone

1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone (PubChem CID 139262191) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone.

Molecular Properties

Compound Name1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
PubChem CID139262191
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=CCC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC12
InChIInChI=1S/C20H25NO3S/c1-14-5-7-18(8-6-14)25(23,24)21-12-19-15(2)11-17(16(3)22)9-10-20(19,4)13-21/h5-9,19H,2,10-13H2,1,3-4H3
InChIKeyWDICAAICWNUFRO-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.49
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

methyl (3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrole-6-carboxylate
CID 102098362
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone
CID 102478830
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900

Frequently Asked Questions

What is the IUPAC name of 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone?
The IUPAC name of 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone (CID 139262191) is 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone.
What is the SMILES notation for 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone?
The canonical SMILES for 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone is C=C1CC(C(C)=O)=CCC2(C)CN(S(=O)(=O)c3ccc(C)cc3)CC12.
What is the InChIKey of 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone?
The InChIKey is WDICAAICWNUFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-5-7-18(8-6-14)25(23,24)21-12-19-15(2)11-17(16(3)22)9-10-20(19,4)13-21/h5-9,19H,2,10-13H2,1,3-4H3.
What are the key properties of 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone?
1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone has a molecular weight of 359.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone is sourced from PubChem (CID 139262191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).