3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole

C16H17N3O4S — CID 91650315

IUPAC3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cc2ccccc2o1)N1CCCCCC1c1ncon1
InChIInChI=1S/C16H17N3O4S/c20-24(21,15-10-12-6-3-4-8-14(12)23-15)19-9-5-1-2-7-13(19)16-17-11-22-18-16/h3-4,6,8,10-11,13H,1-2,5,7,9H2
InChIKeyHBPFNYQJLXPGDK-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.12
Rot. Bonds3

About 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole

3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole (PubChem CID 91650315) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole
PubChem CID91650315
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cc2ccccc2o1)N1CCCCCC1c1ncon1
InChIInChI=1S/C16H17N3O4S/c20-24(21,15-10-12-6-3-4-8-14(12)23-15)19-9-5-1-2-7-13(19)16-17-11-22-18-16/h3-4,6,8,10-11,13H,1-2,5,7,9H2
InChIKeyHBPFNYQJLXPGDK-UHFFFAOYSA-N
XLogP3.12
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole (CID 91650315) is 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole is O=S(=O)(c1cc2ccccc2o1)N1CCCCCC1c1ncon1.
What is the InChIKey of 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole?
The InChIKey is HBPFNYQJLXPGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-24(21,15-10-12-6-3-4-8-14(12)23-15)19-9-5-1-2-7-13(19)16-17-11-22-18-16/h3-4,6,8,10-11,13H,1-2,5,7,9H2.
What are the key properties of 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole?
3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole has a molecular weight of 347.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzofuran-2-ylsulfonyl)azepan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 91650315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).