1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one

C15H19N3O3S2 — CID 4103103

IUPAC1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C15H19N3O3S2/c19-14(18-9-3-1-2-4-10-18)8-11-23(20,21)13-7-5-6-12-15(13)17-22-16-12/h5-7H,1-4,8-11H2
InChIKeyUXUUTKQZRCOLBQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.26
Rot. Bonds4

About 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one

1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one (PubChem CID 4103103) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one
PubChem CID4103103
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1
InChIInChI=1S/C15H19N3O3S2/c19-14(18-9-3-1-2-4-10-18)8-11-23(20,21)13-7-5-6-12-15(13)17-22-16-12/h5-7H,1-4,8-11H2
InChIKeyUXUUTKQZRCOLBQ-UHFFFAOYSA-N
XLogP2.26
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one (CID 4103103) is 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one is O=C(CCS(=O)(=O)c1cccc2nsnc12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one?
The InChIKey is UXUUTKQZRCOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c19-14(18-9-3-1-2-4-10-18)8-11-23(20,21)13-7-5-6-12-15(13)17-22-16-12/h5-7H,1-4,8-11H2.
What are the key properties of 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one?
1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one is sourced from PubChem (CID 4103103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).