1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone

C18H21NO3S — CID 851309

IUPAC1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1
InChIInChI=1S/C18H21NO3S/c20-18(19-11-5-1-2-6-12-19)14-23(21,22)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyQSXMSQAJDCRNGI-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.02
Rot. Bonds3

About 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone

1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone (PubChem CID 851309) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone
PubChem CID851309
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1
InChIInChI=1S/C18H21NO3S/c20-18(19-11-5-1-2-6-12-19)14-23(21,22)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyQSXMSQAJDCRNGI-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.02
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-naphthalen-2-ylsulfonylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone (CID 851309) is 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone is O=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone?
The InChIKey is QSXMSQAJDCRNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-18(19-11-5-1-2-6-12-19)14-23(21,22)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13H,1-2,5-6,11-12,14H2.
What are the key properties of 1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone?
1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylethanone has a molecular weight of 331.44 g/mol, XLogP of 3.02, 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-naphthalen-2-ylsulfonylethanone is sourced from PubChem (CID 851309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).