2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

C17H23NO3SSi — CID 10736556

IUPAC2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C([Si](C)(C)C)C(=O)CC3C2)cc1
InChIInChI=1S/C17H23NO3SSi/c1-12-5-7-14(8-6-12)22(20,21)18-10-13-9-16(19)17(15(13)11-18)23(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeySEBWAUCWPFZUIY-UHFFFAOYSA-N
MW349.53 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 10736556) has the molecular formula C17H23NO3SSi and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID10736556
Molecular FormulaC17H23NO3SSi
Molecular Weight349.53 g/mol
Exact Mass349.12
IUPAC Name2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C([Si](C)(C)C)C(=O)CC3C2)cc1
InChIInChI=1S/C17H23NO3SSi/c1-12-5-7-14(8-6-12)22(20,21)18-10-13-9-16(19)17(15(13)11-18)23(2,3)4/h5-8,13H,9-11H2,1-4H3
InChIKeySEBWAUCWPFZUIY-UHFFFAOYSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
5-Ethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10569108
(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10690342
5-Methyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10936272
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
(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
2-Tosyl-2,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5(1H)-one
CID 9838502
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
2-(4-Methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one
CID 71603285
(5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-trimethylsilylpyrrolidin-2-one
CID 10618079

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (CID 10736556) is 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=C([Si](C)(C)C)C(=O)CC3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is SEBWAUCWPFZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3SSi/c1-12-5-7-14(8-6-12)22(20,21)18-10-13-9-16(19)17(15(13)11-18)23(2,3)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 349.53 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-trimethylsilyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 10736556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).