[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

C24H35F2NO2SSi — CID 101186866

IUPAC[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
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC([Si](C(C)C)(C(C)C)C(C)C)=C2C1(F)F
InChIInChI=1S/C24H35F2NO2SSi/c1-15(2)31(16(3)4,17(5)6)22-14-27(13-21-19(8)24(25,26)23(21)22)30(28,29)20-11-9-18(7)10-12-20/h9-12,15-17H,13-14H2,1-8H3
InChIKeyBYTCCSNHHMVPEB-UHFFFAOYSA-N
MW467.70 g/mol
LogP6.48
Rot. Bonds6

About [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

[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 (PubChem CID 101186866) has the molecular formula C24H35F2NO2SSi and a molecular weight of 467.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101186866
Molecular FormulaC24H35F2NO2SSi
Molecular Weight467.70 g/mol
Exact Mass467.21
IUPAC Name[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
SMILESCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC([Si](C(C)C)(C(C)C)C(C)C)=C2C1(F)F
InChIInChI=1S/C24H35F2NO2SSi/c1-15(2)31(16(3)4,17(5)6)22-14-27(13-21-19(8)24(25,26)23(21)22)30(28,29)20-11-9-18(7)10-12-20/h9-12,15-17H,13-14H2,1-8H3
InChIKeyBYTCCSNHHMVPEB-UHFFFAOYSA-N
XLogP6.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.48
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
4-Fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 122380871
1-(4-Methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 2746064
[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
(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-8-methyl-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-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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC([Si](C(C)C)(C(C)C)C(C)C)=C2C1(F)F.
What is the InChIKey of [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?
The InChIKey is BYTCCSNHHMVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO2SSi/c1-15(2)31(16(3)4,17(5)6)22-14-27(13-21-19(8)24(25,26)23(21)22)30(28,29)20-11-9-18(7)10-12-20/h9-12,15-17H,13-14H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 467.70 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).