1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane

C13H21NO2S2 — CID 53013040

IUPAC1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCCS(=O)(=O)N1CCCCCC1c1sccc1C
InChIInChI=1S/C13H21NO2S2/c1-3-18(15,16)14-9-6-4-5-7-12(14)13-11(2)8-10-17-13/h8,10,12H,3-7,9H2,1-2H3
InChIKeyCCZPLFKJACBSJG-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.32
Rot. Bonds3

About 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane

1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane (PubChem CID 53013040) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
PubChem CID53013040
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane
SMILESCCS(=O)(=O)N1CCCCCC1c1sccc1C
InChIInChI=1S/C13H21NO2S2/c1-3-18(15,16)14-9-6-4-5-7-12(14)13-11(2)8-10-17-13/h8,10,12H,3-7,9H2,1-2H3
InChIKeyCCZPLFKJACBSJG-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502804
1-(3,4-dimethylphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586818
(2R)-1-(4-methoxyphenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 92502814
1-(2,5-difluorophenyl)sulfonyl-2-(3-methylthiophen-2-yl)azepane
CID 22586834
4-[2-(3-methylthiophen-2-yl)azepan-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22586795
(2R)-1-ethylsulfonyl-2-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 95843085
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
2-(3-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586846
(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
CID 92878105
(2R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
CID 92878033
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane (CID 53013040) is 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane is CCS(=O)(=O)N1CCCCCC1c1sccc1C.
What is the InChIKey of 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is CCZPLFKJACBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-18(15,16)14-9-6-4-5-7-12(14)13-11(2)8-10-17-13/h8,10,12H,3-7,9H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane?
1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 287.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 53013040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).