4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole

C12H15N3O3S — CID 712284

IUPAC4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCCCC1
InChIInChI=1S/C12H15N3O3S/c16-19(17,15-8-3-1-2-4-9-15)11-7-5-6-10-12(11)14-18-13-10/h5-7H,1-4,8-9H2
InChIKeyJFBSDKGAPPBYOD-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.79
Rot. Bonds2

About 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole

4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole (PubChem CID 712284) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole
PubChem CID712284
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole
SMILESO=S(=O)(c1cccc2nonc12)N1CCCCCC1
InChIInChI=1S/C12H15N3O3S/c16-19(17,15-8-3-1-2-4-9-15)11-7-5-6-10-12(11)14-18-13-10/h5-7H,1-4,8-9H2
InChIKeyJFBSDKGAPPBYOD-UHFFFAOYSA-N
XLogP1.79
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole (CID 712284) is 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole is O=S(=O)(c1cccc2nonc12)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole?
The InChIKey is JFBSDKGAPPBYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-19(17,15-8-3-1-2-4-9-15)11-7-5-6-10-12(11)14-18-13-10/h5-7H,1-4,8-9H2.
What are the key properties of 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole?
4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole has a molecular weight of 281.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 712284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).