4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine

C19H19F2NO2S — CID 135018261

IUPAC4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine
SMILESCS(=O)(=O)N1CCC(c2ccc(F)cc2)=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3
InChIKeyFYQGLGUPCZUGSX-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.93
Rot. Bonds3

About 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine

4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine (PubChem CID 135018261) has the molecular formula C19H19F2NO2S and a molecular weight of 363.43 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine
PubChem CID135018261
Molecular FormulaC19H19F2NO2S
Molecular Weight363.43 g/mol
Exact Mass363.11
IUPAC Name4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine
SMILESCS(=O)(=O)N1CCC(c2ccc(F)cc2)=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3
InChIKeyFYQGLGUPCZUGSX-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006
(E)-4-phenyl-1-tosyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193007
(E)-5-phenyl-1-tosyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193145
4-(4-Fluoro-phenyl)-1-(toluene-4-sulfonyl)-1,2,3,6-tetrahydro-pyridine
CID 858337
4-Benzyl-1-(2-phenylethenesulfonyl)piperidine
CID 2475510
4-(2,4-Difluorophenethyl)-4-fluoro-1-(4-fluorophenylsulfonyl)piperidine
CID 44411847
4-(2,4-Difluorophenethyl)-1-(2-fluorophenylsulfonyl)piperidine
CID 44411864
4-(2,4-Difluorophenethyl)-1-(4-fluorophenylsulfonyl)-1,2,3,6-tetrahydropyridine
CID 44411929
4-(2,4-Difluorophenethyl)-1-(4-fluorophenylsulfonyl)piperidine
CID 44411933
4-(2,4-Difluorophenethyl)-1-(3-fluorophenylsulfonyl)piperidine
CID 44411934
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-ethylmethanesulfonamide
CID 53321487
1-[(4-Fluorophenyl)sulfonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
CID 2738345

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine (CID 135018261) is 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine is CS(=O)(=O)N1CCC(c2ccc(F)cc2)=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine?
The InChIKey is FYQGLGUPCZUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3.
What are the key properties of 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine?
4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine has a molecular weight of 363.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 135018261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).