[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane

C23H33F2NO2SSi — CID 11236360

IUPAC[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(F)(F)C3=C([Si](C(C)C)(C(C)C)C(C)C)C2)cc1
InChIInChI=1S/C23H33F2NO2SSi/c1-15(2)30(16(3)4,17(5)6)21-14-26(13-19-12-23(24,25)22(19)21)29(27,28)20-10-8-18(7)9-11-20/h8-12,15-17H,13-14H2,1-7H3
InChIKeyGMQGHQWNBOUSAH-UHFFFAOYSA-N
MW453.67 g/mol
LogP6.09
Rot. Bonds6

About [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane

[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane (PubChem CID 11236360) has the molecular formula C23H33F2NO2SSi and a molecular weight of 453.67 g/mol. Its IUPAC name is [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
PubChem CID11236360
Molecular FormulaC23H33F2NO2SSi
Molecular Weight453.67 g/mol
Exact Mass453.20
IUPAC Name[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(F)(F)C3=C([Si](C(C)C)(C(C)C)C(C)C)C2)cc1
InChIInChI=1S/C23H33F2NO2SSi/c1-15(2)30(16(3)4,17(5)6)21-14-26(13-19-12-23(24,25)22(19)21)29(27,28)20-10-8-18(7)9-11-20/h8-12,15-17H,13-14H2,1-7H3
InChIKeyGMQGHQWNBOUSAH-UHFFFAOYSA-N
XLogP6.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.09
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

4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337
1-[(4-Methylphenyl)sulfonyl]-3-(trifluoromethyl)piperidine
CID 2929930
N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11328499
[7,7-Difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186859
N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
CID 101186860
[7,7-Difluoro-8-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186866
4-Fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 122380871
1-(4-Methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 2746064
(4Z)-4-(1-fluoroethylidene)-2-(4-methylphenyl)sulfonyl-1,3,4a,5,6,7-hexahydroisoquinoline
CID 71722403
(3R)-3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 91218792
4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
CID 101428840
3-Fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204

Frequently Asked Questions

What is the IUPAC name of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?
The IUPAC name of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane (CID 11236360) is [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane is Cc1ccc(S(=O)(=O)N2CC3=CC(F)(F)C3=C([Si](C(C)C)(C(C)C)C(C)C)C2)cc1.
What is the InChIKey of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?
The InChIKey is GMQGHQWNBOUSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2NO2SSi/c1-15(2)30(16(3)4,17(5)6)21-14-26(13-19-12-23(24,25)22(19)21)29(27,28)20-10-8-18(7)9-11-20/h8-12,15-17H,13-14H2,1-7H3.
What are the key properties of [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane?
[7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane has a molecular weight of 453.67 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7-difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 11236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).