1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one

C17H24N2O3S — CID 10065607

IUPAC1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one
SMILESO=C1CCCCN1S(=O)(=O)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3S/c20-17-7-3-6-14-19(17)23(21,22)16-10-8-15(9-11-16)18-12-4-1-2-5-13-18/h8-11H,1-7,12-14H2
InChIKeyOPGVCNUSQZPTBG-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.77
Rot. Bonds3

About 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one

1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one (PubChem CID 10065607) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one
PubChem CID10065607
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one
SMILESO=C1CCCCN1S(=O)(=O)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H24N2O3S/c20-17-7-3-6-14-19(17)23(21,22)16-10-8-15(9-11-16)18-12-4-1-2-5-13-18/h8-11H,1-7,12-14H2
InChIKeyOPGVCNUSQZPTBG-UHFFFAOYSA-N
XLogP2.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one?
The IUPAC name of 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one (CID 10065607) is 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one.
What is the SMILES notation for 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one?
The canonical SMILES for 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one is O=C1CCCCN1S(=O)(=O)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one?
The InChIKey is OPGVCNUSQZPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-17-7-3-6-14-19(17)23(21,22)16-10-8-15(9-11-16)18-12-4-1-2-5-13-18/h8-11H,1-7,12-14H2.
What are the key properties of 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one?
1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one has a molecular weight of 336.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)phenyl]sulfonylpiperidin-2-one is sourced from PubChem (CID 10065607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).