(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one

C26H31NO3SSi — CID 71663010

IUPAC(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CCC([Si](C)(C)c3ccccc3)=C2[C@H](C)C1=O
InChIInChI=1S/C26H31NO3SSi/c1-18-11-13-21(14-12-18)31(29,30)27-16-15-24(32(4,5)22-9-7-6-8-10-22)25-20(3)26(28)19(2)23(25)17-27/h6-14,20H,15-17H2,1-5H3/t20-/m0/s1
InChIKeyOSYHCEJRNMQQGF-FQEVSTJZSA-N
MW465.69 g/mol
LogP4.38
Rot. Bonds4

About (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one

(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one (PubChem CID 71663010) has the molecular formula C26H31NO3SSi and a molecular weight of 465.69 g/mol. Its IUPAC name is (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one.

Molecular Properties

Compound Name(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
PubChem CID71663010
Molecular FormulaC26H31NO3SSi
Molecular Weight465.69 g/mol
Exact Mass465.18
IUPAC Name(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CCC([Si](C)(C)c3ccccc3)=C2[C@H](C)C1=O
InChIInChI=1S/C26H31NO3SSi/c1-18-11-13-21(14-12-18)31(29,30)27-16-15-24(32(4,5)22-9-7-6-8-10-22)25-20(3)26(28)19(2)23(25)17-27/h6-14,20H,15-17H2,1-5H3/t20-/m0/s1
InChIKeyOSYHCEJRNMQQGF-FQEVSTJZSA-N
XLogP4.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.38
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
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437
2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 10971698
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038
(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11381199
4-methyl-N-[[(1R,5S)-5-methyl-4-oxocyclopent-2-en-1-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 11484018
1-[(7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
CID 11567369
1-(4-methylphenyl)sulfonyl-5,7-bis(trimethylsilyl)-3,4-dihydro-2H-cyclopenta[b]pyridin-6-one
CID 15448232
1-(4-Methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
CID 15448239
8-Methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
CID 16069548
(4R,4aR)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyridin-6-one
CID 44471041

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one?
The IUPAC name of (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one (CID 71663010) is (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one.
What is the SMILES notation for (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one?
The canonical SMILES for (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CCC([Si](C)(C)c3ccccc3)=C2[C@H](C)C1=O.
What is the InChIKey of (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one?
The InChIKey is OSYHCEJRNMQQGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31NO3SSi/c1-18-11-13-21(14-12-18)31(29,30)27-16-15-24(32(4,5)22-9-7-6-8-10-22)25-20(3)26(28)19(2)23(25)17-27/h6-14,20H,15-17H2,1-5H3/t20-/m0/s1.
What are the key properties of (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one?
(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one has a molecular weight of 465.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one is sourced from PubChem (CID 71663010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).