2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid

C9H8ClN3O4S2 — CID 65475058

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H8ClN3O4S2/c1-4(9(14)15)19(16,17)13-7-5(10)2-3-6-8(7)12-18-11-6/h2-4,13H,1H3,(H,14,15)
InChIKeySOXSJZOYGHJQDS-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.56
Rot. Bonds4

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid (PubChem CID 65475058) has the molecular formula C9H8ClN3O4S2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
PubChem CID65475058
Molecular FormulaC9H8ClN3O4S2
Molecular Weight321.77 g/mol
Exact Mass320.96
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H8ClN3O4S2/c1-4(9(14)15)19(16,17)13-7-5(10)2-3-6-8(7)12-18-11-6/h2-4,13H,1H3,(H,14,15)
InChIKeySOXSJZOYGHJQDS-UHFFFAOYSA-N
XLogP1.56
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
CID 61455279
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-hydroxybenzenesulfonamide
CID 81265299
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid
CID 103252294
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 65453182
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-(methylamino)butane-1-sulfonamide
CID 106066893

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid (CID 65475058) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The InChIKey is SOXSJZOYGHJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4S2/c1-4(9(14)15)19(16,17)13-7-5(10)2-3-6-8(7)12-18-11-6/h2-4,13H,1H3,(H,14,15).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid has a molecular weight of 321.77 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 65475058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).