2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid

C9H7Cl2N3O4S2 — CID 61455279

IUPAC2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H7Cl2N3O4S2/c1-3(9(15)16)20(17,18)14-7-5(11)2-4(10)6-8(7)13-19-12-6/h2-3,14H,1H3,(H,15,16)
InChIKeyQIZHKKBQZRPENW-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.21
Rot. Bonds4

About 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid

2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid (PubChem CID 61455279) has the molecular formula C9H7Cl2N3O4S2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
PubChem CID61455279
Molecular FormulaC9H7Cl2N3O4S2
Molecular Weight356.21 g/mol
Exact Mass354.93
IUPAC Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H7Cl2N3O4S2/c1-3(9(15)16)20(17,18)14-7-5(11)2-4(10)6-8(7)13-19-12-6/h2-3,14H,1H3,(H,15,16)
InChIKeyQIZHKKBQZRPENW-UHFFFAOYSA-N
XLogP2.21
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid (CID 61455279) is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
The InChIKey is QIZHKKBQZRPENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O4S2/c1-3(9(15)16)20(17,18)14-7-5(11)2-4(10)6-8(7)13-19-12-6/h2-3,14H,1H3,(H,15,16).
What are the key properties of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid?
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid has a molecular weight of 356.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61455279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).