1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone

C14H19NO3S — CID 851316

IUPAC1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NO3S/c16-14(15-10-6-1-2-7-11-15)12-19(17,18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyWQVBNJTZWGRYDJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.86
Rot. Bonds3

About 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone

1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone (PubChem CID 851316) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone
PubChem CID851316
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NO3S/c16-14(15-10-6-1-2-7-11-15)12-19(17,18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyWQVBNJTZWGRYDJ-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone (CID 851316) is 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone is O=C(CS(=O)(=O)c1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone?
The InChIKey is WQVBNJTZWGRYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14(15-10-6-1-2-7-11-15)12-19(17,18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone?
1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone has a molecular weight of 281.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(benzenesulfonyl)ethanone is sourced from PubChem (CID 851316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).