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

C19H20FNO2S — CID 135018362

IUPAC4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine
SMILESCS(=O)(=O)N1CCC(c2ccccc2)=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c1-24(22,23)21-13-11-18(15-5-3-2-4-6-15)19(12-14-21)16-7-9-17(20)10-8-16/h2-10H,11-14H2,1H3
InChIKeyFVTQFARQXVDHQY-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.79
Rot. Bonds3

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

4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine (PubChem CID 135018362) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine
PubChem CID135018362
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine
SMILESCS(=O)(=O)N1CCC(c2ccccc2)=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FNO2S/c1-24(22,23)21-13-11-18(15-5-3-2-4-6-15)19(12-14-21)16-7-9-17(20)10-8-16/h2-10H,11-14H2,1H3
InChIKeyFVTQFARQXVDHQY-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.79
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-Benzyl-1-(benzylsulfonyl)piperidine
CID 669284
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)-1-(4-fluorophenylsulfonyl)-1,2,3,6-tetrahydropyridine
CID 44411929
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-ethylmethanesulfonamide
CID 53321487
4-Benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine
CID 71699219
4-Benzyl-1-(2-phenylethylsulfonyl)piperidine
CID 71699220
1-[(4-Fluorophenyl)sulfonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
CID 2738345
N-cyclohexyl-N-methyl-1-phenylmethanesulfonamide
CID 669286

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine (CID 135018362) is 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine is CS(=O)(=O)N1CCC(c2ccccc2)=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine?
The InChIKey is FVTQFARQXVDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-24(22,23)21-13-11-18(15-5-3-2-4-6-15)19(12-14-21)16-7-9-17(20)10-8-16/h2-10H,11-14H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine?
4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine has a molecular weight of 345.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methylsulfonyl-5-phenyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 135018362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).