7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one

C14H26N2O3S — CID 19369246

IUPAC7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one
SMILESCS(=O)(=O)C1CCCCN1CCC1CCCCC(=O)N1
InChIInChI=1S/C14H26N2O3S/c1-20(18,19)14-8-4-5-10-16(14)11-9-12-6-2-3-7-13(17)15-12/h12,14H,2-11H2,1H3,(H,15,17)
InChIKeyOBAQILANCNZNLE-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.29
Rot. Bonds4

About 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one

7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one (PubChem CID 19369246) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one
PubChem CID19369246
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one
SMILESCS(=O)(=O)C1CCCCN1CCC1CCCCC(=O)N1
InChIInChI=1S/C14H26N2O3S/c1-20(18,19)14-8-4-5-10-16(14)11-9-12-6-2-3-7-13(17)15-12/h12,14H,2-11H2,1H3,(H,15,17)
InChIKeyOBAQILANCNZNLE-UHFFFAOYSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one?
The IUPAC name of 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one (CID 19369246) is 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one.
What is the SMILES notation for 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one?
The canonical SMILES for 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one is CS(=O)(=O)C1CCCCN1CCC1CCCCC(=O)N1.
What is the InChIKey of 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one?
The InChIKey is OBAQILANCNZNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-20(18,19)14-8-4-5-10-16(14)11-9-12-6-2-3-7-13(17)15-12/h12,14H,2-11H2,1H3,(H,15,17).
What are the key properties of 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one?
7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one has a molecular weight of 302.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-methylsulfonylpiperidin-1-yl)ethyl]azepan-2-one is sourced from PubChem (CID 19369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).