N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

C11H13N3O4S3 — CID 660450

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H13N3O4S3/c1-14(8-5-6-20(15,16)7-8)21(17,18)10-4-2-3-9-11(10)13-19-12-9/h2-4,8H,5-7H2,1H3
InChIKeyFGWBPWIWOCVDAN-UHFFFAOYSA-N
MW347.44 g/mol
LogP0.50
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 660450) has the molecular formula C11H13N3O4S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID660450
Molecular FormulaC11H13N3O4S3
Molecular Weight347.44 g/mol
Exact Mass347.01
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H13N3O4S3/c1-14(8-5-6-20(15,16)7-8)21(17,18)10-4-2-3-9-11(10)13-19-12-9/h2-4,8H,5-7H2,1H3
InChIKeyFGWBPWIWOCVDAN-UHFFFAOYSA-N
XLogP0.50
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
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 N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 660450) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is FGWBPWIWOCVDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S3/c1-14(8-5-6-20(15,16)7-8)21(17,18)10-4-2-3-9-11(10)13-19-12-9/h2-4,8H,5-7H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 347.44 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 660450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).