2-(3-methylsulfonylphenyl)azepane

C13H19NO2S — CID 62544544

IUPAC2-(3-methylsulfonylphenyl)azepane
SMILESCS(=O)(=O)c1cccc(C2CCCCCN2)c1
InChIInChI=1S/C13H19NO2S/c1-17(15,16)12-7-5-6-11(10-12)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyQUPOBWPLXLLRHE-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.29
Rot. Bonds2

About 2-(3-methylsulfonylphenyl)azepane

2-(3-methylsulfonylphenyl)azepane (PubChem CID 62544544) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)azepane.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)azepane
PubChem CID62544544
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-(3-methylsulfonylphenyl)azepane
SMILESCS(=O)(=O)c1cccc(C2CCCCCN2)c1
InChIInChI=1S/C13H19NO2S/c1-17(15,16)12-7-5-6-11(10-12)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKeyQUPOBWPLXLLRHE-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454
N-methyl-3-[(2R)-piperidin-2-yl]benzenesulfonamide
CID 125467895
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
(2R)-2-(3-methylphenyl)azepane
CID 7048257
N-(3-pyrrolidin-2-ylphenyl)methanesulfonamide
CID 117353751
2-methylsulfonyl-5-piperidin-2-ylphenol
CID 117391593
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-[3-(2-fluoropropan-2-yl)phenyl]piperidine
CID 84687033
(2R)-2-(3-iodophenyl)piperidine
CID 7048045
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
2-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431747

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)azepane?
The IUPAC name of 2-(3-methylsulfonylphenyl)azepane (CID 62544544) is 2-(3-methylsulfonylphenyl)azepane.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)azepane?
The canonical SMILES for 2-(3-methylsulfonylphenyl)azepane is CS(=O)(=O)c1cccc(C2CCCCCN2)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)azepane?
The InChIKey is QUPOBWPLXLLRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-17(15,16)12-7-5-6-11(10-12)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenyl)azepane?
2-(3-methylsulfonylphenyl)azepane has a molecular weight of 253.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)azepane is sourced from PubChem (CID 62544544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).