1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one

C22H33NO3SSi2 — CID 15448239

IUPAC1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCCCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1
InChIInChI=1S/C22H33NO3SSi2/c1-16-11-13-17(14-12-16)27(25,26)23-15-9-8-10-18-19(23)22(29(5,6)7)20(24)21(18)28(2,3)4/h11-14H,8-10,15H2,1-7H3
InChIKeyGVKRVSATCNACIK-UHFFFAOYSA-N
MW447.75 g/mol
LogP5.06
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one

1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one (PubChem CID 15448239) has the molecular formula C22H33NO3SSi2 and a molecular weight of 447.75 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
PubChem CID15448239
Molecular FormulaC22H33NO3SSi2
Molecular Weight447.75 g/mol
Exact Mass447.17
IUPAC Name1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCCCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1
InChIInChI=1S/C22H33NO3SSi2/c1-16-11-13-17(14-12-16)27(25,26)23-15-9-8-10-18-19(23)22(29(5,6)7)20(24)21(18)28(2,3)4/h11-14H,8-10,15H2,1-7H3
InChIKeyGVKRVSATCNACIK-UHFFFAOYSA-N
XLogP5.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.75
LogP ≤ 55.06
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-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one
CID 71603285
CID 11827690
CID 11827690
1-(4-Methylphenyl)sulfonyl-4,6-bis(trimethylsilyl)-2,3-dihydrocyclopenta[b]pyrrol-5-one
CID 11827691
1-(4-methylphenyl)sulfonyl-5,7-bis(trimethylsilyl)-3,4-dihydro-2H-cyclopenta[b]pyridin-6-one
CID 15448232
(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
CID 71663010
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone
CID 100985225
1-(4-Methylphenyl)sulfonyl-4-trimethylsilyl-2,3-dihydrocyclopenta[b]pyrrol-5-one
CID 101058095
CID 134884897
CID 134884897
Carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-4,6-bis(trimethylsilyl)-2,3-dihydrocyclopenta[b]pyrrol-5-one
CID 134886563
carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-5,7-bis(trimethylsilyl)-3,4-dihydro-2H-cyclopenta[b]pyridin-6-one
CID 134886632
Carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
CID 134886710
(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-3-en-2-one
CID 134983254

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one (CID 15448239) is 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one is Cc1ccc(S(=O)(=O)N2CCCCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?
The InChIKey is GVKRVSATCNACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3SSi2/c1-16-11-13-17(14-12-16)27(25,26)23-15-9-8-10-18-19(23)22(29(5,6)7)20(24)21(18)28(2,3)4/h11-14H,8-10,15H2,1-7H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?
1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one has a molecular weight of 447.75 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one is sourced from PubChem (CID 15448239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).