(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane

C14H20FNO2S — CID 93072812

IUPAC(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
SMILESCCS(=O)(=O)N1CCCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H20FNO2S/c1-2-19(17,18)16-10-5-3-4-9-14(16)12-7-6-8-13(15)11-12/h6-8,11,14H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyGWLMCIVMEYQWML-AWEZNQCLSA-N
MW285.38 g/mol
LogP3.09
Rot. Bonds3

About (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane

(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane (PubChem CID 93072812) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane.

Molecular Properties

Compound Name(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
PubChem CID93072812
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
SMILESCCS(=O)(=O)N1CCCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H20FNO2S/c1-2-19(17,18)16-10-5-3-4-9-14(16)12-7-6-8-13(15)11-12/h6-8,11,14H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyGWLMCIVMEYQWML-AWEZNQCLSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 53096212
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 95079293
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
1-(2-ethoxyethyl)-2-(3-fluorophenyl)piperidine
CID 56889121
(2R)-2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51855630
(2R)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51855580

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane?
The IUPAC name of (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane (CID 93072812) is (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane.
What is the SMILES notation for (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane?
The canonical SMILES for (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane is CCS(=O)(=O)N1CCCCC[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane?
The InChIKey is GWLMCIVMEYQWML-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-2-19(17,18)16-10-5-3-4-9-14(16)12-7-6-8-13(15)11-12/h6-8,11,14H,2-5,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane?
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane has a molecular weight of 285.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane is sourced from PubChem (CID 93072812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).