3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane

C20H24FNO2S — CID 121146377

IUPAC3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
SMILESCc1ccc(CS(=O)(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H24FNO2S/c1-16-5-7-17(8-6-16)15-25(23,24)22-13-3-2-4-19(14-22)18-9-11-20(21)12-10-18/h5-12,19H,2-4,13-15H2,1H3
InChIKeyGGRQBEUMYIXHIX-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.23
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane

3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane (PubChem CID 121146377) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
PubChem CID121146377
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
SMILESCc1ccc(CS(=O)(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H24FNO2S/c1-16-5-7-17(8-6-16)15-25(23,24)22-13-3-2-4-19(14-22)18-9-11-20(21)12-10-18/h5-12,19H,2-4,13-15H2,1H3
InChIKeyGGRQBEUMYIXHIX-UHFFFAOYSA-N
XLogP4.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
1-[(4-fluorophenyl)methylsulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714805
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
3-(2,5-dimethylpyrrolidin-1-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 75526438
1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146243
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
N-[(3S)-1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]acetamide
CID 97313143
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane?
The IUPAC name of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane (CID 121146377) is 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane is Cc1ccc(CS(=O)(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane?
The InChIKey is GGRQBEUMYIXHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-16-5-7-17(8-6-16)15-25(23,24)22-13-3-2-4-19(14-22)18-9-11-20(21)12-10-18/h5-12,19H,2-4,13-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane?
3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane has a molecular weight of 361.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane is sourced from PubChem (CID 121146377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).