1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone

C20H25NO3S — CID 102478830

IUPAC1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=C(C)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO3S/c1-13-5-7-18(8-6-13)25(23,24)21-11-17-9-14(2)19(16(4)22)10-15(3)20(17)12-21/h5-8,17,20H,3,9-12H2,1-2,4H3/t17-,20-/m1/s1
InChIKeyQPPBUMWCKYCOJP-YLJYHZDGSA-N
MW359.49 g/mol
LogP3.49
Rot. Bonds3

About 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone

1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone (PubChem CID 102478830) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone
PubChem CID102478830
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone
SMILESC=C1CC(C(C)=O)=C(C)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C20H25NO3S/c1-13-5-7-18(8-6-13)25(23,24)21-11-17-9-14(2)19(16(4)22)10-15(3)20(17)12-21/h5-8,17,20H,3,9-12H2,1-2,4H3/t17-,20-/m1/s1
InChIKeyQPPBUMWCKYCOJP-YLJYHZDGSA-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

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
1-[3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone
CID 139262191
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
1-acetyl-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-2-carboxamide
CID 23848938
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone?
The IUPAC name of 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) is 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone?
The canonical SMILES for 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone is C=C1CC(C(C)=O)=C(C)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone?
The InChIKey is QPPBUMWCKYCOJP-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-13-5-7-18(8-6-13)25(23,24)21-11-17-9-14(2)19(16(4)22)10-15(3)20(17)12-21/h5-8,17,20H,3,9-12H2,1-2,4H3/t17-,20-/m1/s1.
What are the key properties of 1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone?
1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[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-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone is sourced from PubChem (CID 102478830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).