4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C11H13N3O4S3 — CID 86265746

IUPAC4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)C1CN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C11H13N3O4S3/c1-2-20(15,16)8-6-14(7-8)21(17,18)10-5-3-4-9-11(10)13-19-12-9/h3-5,8H,2,6-7H2,1H3
InChIKeyOQXIOQSYWJNMLN-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.50
Rot. Bonds4

About 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 86265746) has the molecular formula C11H13N3O4S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID86265746
Molecular FormulaC11H13N3O4S3
Molecular Weight347.44 g/mol
Exact Mass347.01
IUPAC Name4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)C1CN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C11H13N3O4S3/c1-2-20(15,16)8-6-14(7-8)21(17,18)10-5-3-4-9-11(10)13-19-12-9/h3-5,8H,2,6-7H2,1H3
InChIKeyOQXIOQSYWJNMLN-UHFFFAOYSA-N
XLogP0.50
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 86265746) is 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole is CCS(=O)(=O)C1CN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is OQXIOQSYWJNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S3/c1-2-20(15,16)8-6-14(7-8)21(17,18)10-5-3-4-9-11(10)13-19-12-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 347.44 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 86265746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).