1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

C19H22FNO3S — CID 121147259

IUPAC1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cccc(F)c3)C2)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-18-10-8-15(9-11-18)16-5-2-3-12-21(14-16)25(22,23)19-7-4-6-17(20)13-19/h4,6-11,13,16H,2-3,5,12,14H2,1H3
InChIKeyDXFTWTOGDSQMEN-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.79
Rot. Bonds4

About 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane

1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (PubChem CID 121147259) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
PubChem CID121147259
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCN(S(=O)(=O)c3cccc(F)c3)C2)cc1
InChIInChI=1S/C19H22FNO3S/c1-24-18-10-8-15(9-11-18)16-5-2-3-12-21(14-16)25(22,23)19-7-4-6-17(20)13-19/h4,6-11,13,16H,2-3,5,12,14H2,1H3
InChIKeyDXFTWTOGDSQMEN-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 99876889
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147234
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
1-(3-fluorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperidine
CID 46086751
1-(2,4-dichloro-5-methylphenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147273
1-(5-bromothiophen-2-yl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147281
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane (CID 121147259) is 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCN(S(=O)(=O)c3cccc(F)c3)C2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
The InChIKey is DXFTWTOGDSQMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-24-18-10-8-15(9-11-18)16-5-2-3-12-21(14-16)25(22,23)19-7-4-6-17(20)13-19/h4,6-11,13,16H,2-3,5,12,14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane?
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane has a molecular weight of 363.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane is sourced from PubChem (CID 121147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).