1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone

C15H21NO3S — CID 654556

IUPAC1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO3S/c1-13-6-8-14(9-7-13)20(18,19)12-15(17)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyUGFDUXUOKSLINL-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.17
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone

1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 654556) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID654556
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21NO3S/c1-13-6-8-14(9-7-13)20(18,19)12-15(17)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyUGFDUXUOKSLINL-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.17
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-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone (CID 654556) is 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is UGFDUXUOKSLINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-13-6-8-14(9-7-13)20(18,19)12-15(17)16-10-4-2-3-5-11-16/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone?
1-(azepan-1-yl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 295.40 g/mol, XLogP of 2.17, 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-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).