sodium 2,1,3-benzothiadiazole-4-sulfonate

C6H3N2NaO3S2 — CID 70700530

IUPACsodium 2,1,3-benzothiadiazole-4-sulfonate
SMILESO=S(=O)([O-])c1cccc2nsnc12.[Na+]
InChIInChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyDITVNBJVPLNZSO-UHFFFAOYSA-M
MW238.22 g/mol
LogP-2.40
Rot. Bonds1

About sodium 2,1,3-benzothiadiazole-4-sulfonate

sodium 2,1,3-benzothiadiazole-4-sulfonate (PubChem CID 70700530) has the molecular formula C6H3N2NaO3S2 and a molecular weight of 238.22 g/mol. Its IUPAC name is sodium 2,1,3-benzothiadiazole-4-sulfonate.

Molecular Properties

Compound Namesodium 2,1,3-benzothiadiazole-4-sulfonate
PubChem CID70700530
Molecular FormulaC6H3N2NaO3S2
Molecular Weight238.22 g/mol
Exact Mass237.95
IUPAC Namesodium 2,1,3-benzothiadiazole-4-sulfonate
SMILESO=S(=O)([O-])c1cccc2nsnc12.[Na+]
InChIInChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyDITVNBJVPLNZSO-UHFFFAOYSA-M
XLogP-2.40
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2,1,3-benzothiadiazole-4-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2,2-dimethylpropanamide
CID 47271325
N-prop-2-enyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3109773
4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
CID 6469171
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605

Frequently Asked Questions

What is the IUPAC name of sodium 2,1,3-benzothiadiazole-4-sulfonate?
The IUPAC name of sodium 2,1,3-benzothiadiazole-4-sulfonate (CID 70700530) is sodium 2,1,3-benzothiadiazole-4-sulfonate.
What is the SMILES notation for sodium 2,1,3-benzothiadiazole-4-sulfonate?
The canonical SMILES for sodium 2,1,3-benzothiadiazole-4-sulfonate is O=S(=O)([O-])c1cccc2nsnc12.[Na+].
What is the InChIKey of sodium 2,1,3-benzothiadiazole-4-sulfonate?
The InChIKey is DITVNBJVPLNZSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,1,3-benzothiadiazole-4-sulfonate?
sodium 2,1,3-benzothiadiazole-4-sulfonate has a molecular weight of 238.22 g/mol, XLogP of -2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,1,3-benzothiadiazole-4-sulfonate is sourced from PubChem (CID 70700530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).