[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane

C23H30ClNO2SSi — CID 102445277

IUPAC[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C3CCC([Si](C)(C)C)C32)cc1
InChIInChI=1S/C23H30ClNO2SSi/c1-16-5-11-19(12-6-16)28(26,27)25-15-21(17-7-9-18(24)10-8-17)20-13-14-22(23(20)25)29(2,3)4/h5-12,20-23H,13-15H2,1-4H3
InChIKeyBMDRBHLZWXUFDV-UHFFFAOYSA-N
MW448.10 g/mol
LogP5.92
Rot. Bonds4

About [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane

[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane (PubChem CID 102445277) has the molecular formula C23H30ClNO2SSi and a molecular weight of 448.10 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane
PubChem CID102445277
Molecular FormulaC23H30ClNO2SSi
Molecular Weight448.10 g/mol
Exact Mass447.15
IUPAC Name[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C3CCC([Si](C)(C)C)C32)cc1
InChIInChI=1S/C23H30ClNO2SSi/c1-16-5-11-19(12-6-16)28(26,27)25-15-21(17-7-9-18(24)10-8-17)20-13-14-22(23(20)25)29(2,3)4/h5-12,20-23H,13-15H2,1-4H3
InChIKeyBMDRBHLZWXUFDV-UHFFFAOYSA-N
XLogP5.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2847064
(2R,4aR,5S,7aR)-2-methoxy-7-(4-methylphenyl)sulfonyl-5-phenyl-3,4,4a,5,6,7a-hexahydro-2H-pyrano[2,3-b]pyrrole
CID 101118689
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904375
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
2-(4-chlorophenyl)-7-methyl-4-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-1,4-oxazepine
CID 44550414
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
4-(4-chlorophenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369122
(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359283
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580481

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane?
The IUPAC name of [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane (CID 102445277) is [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane.
What is the SMILES notation for [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane?
The canonical SMILES for [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane is Cc1ccc(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C3CCC([Si](C)(C)C)C32)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane?
The InChIKey is BMDRBHLZWXUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2SSi/c1-16-5-11-19(12-6-16)28(26,27)25-15-21(17-7-9-18(24)10-8-17)20-13-14-22(23(20)25)29(2,3)4/h5-12,20-23H,13-15H2,1-4H3.
What are the key properties of [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane?
[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane has a molecular weight of 448.10 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-trimethylsilane is sourced from PubChem (CID 102445277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).