1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone

C14H19NO3S — CID 864331

IUPAC1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NO3S/c1-12(16)13-6-8-14(9-7-13)19(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyLMPSEMSLAWCSGJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone

1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone (PubChem CID 864331) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone
PubChem CID864331
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NO3S/c1-12(16)13-6-8-14(9-7-13)19(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyLMPSEMSLAWCSGJ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone (CID 864331) is 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone?
The InChIKey is LMPSEMSLAWCSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-12(16)13-6-8-14(9-7-13)19(17,18)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone?
1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone has a molecular weight of 281.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 864331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).