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

C12H15N3O2S2 — CID 893584

IUPAC4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C12H15N3O2S2/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
InChIKeyUBTGQHASNDEMGB-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.26
Rot. Bonds2

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

4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole (PubChem CID 893584) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole
PubChem CID893584
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC Name4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C12H15N3O2S2/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
InChIKeyUBTGQHASNDEMGB-UHFFFAOYSA-N
XLogP2.26
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.26
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-benzothiadiazole?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole (CID 893584) is 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole?
The InChIKey is UBTGQHASNDEMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/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-benzothiadiazole?
4-(azepan-1-ylsulfonyl)-2,1,3-benzothiadiazole has a molecular weight of 297.40 g/mol, XLogP of 2.26, 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-benzothiadiazole is sourced from PubChem (CID 893584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).