1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane

C19H22FNO3S — CID 53096243

IUPAC1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-16-12-10-15(11-13-16)18-8-3-2-6-14-21(18)25(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3
InChIKeyUWYMFQKDSOBDJT-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.14
Rot. Bonds4

About 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane

1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane (PubChem CID 53096243) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
PubChem CID53096243
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-16-12-10-15(11-13-16)18-8-3-2-6-14-21(18)25(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3
InChIKeyUWYMFQKDSOBDJT-UHFFFAOYSA-N
XLogP4.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 51967628
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2R)-1-(2-fluorophenyl)sulfonyl-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487538
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
2-(2-fluorophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994145

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane (CID 53096243) is 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCCN2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane?
The InChIKey is UWYMFQKDSOBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-24-16-12-10-15(11-13-16)18-8-3-2-6-14-21(18)25(22,23)19-9-5-4-7-17(19)20/h4-5,7,9-13,18H,2-3,6,8,14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane?
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane has a molecular weight of 363.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane is sourced from PubChem (CID 53096243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).