4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid

C14H11N3O4S2 — CID 671423

IUPAC4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H11N3O4S2/c18-14(19)10-6-4-9(5-7-10)8-15-23(20,21)12-3-1-2-11-13(12)17-22-16-11/h1-7,15H,8H2,(H,18,19)
InChIKeyCTLJXPXOGJCREW-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.87
Rot. Bonds5

About 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid

4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid (PubChem CID 671423) has the molecular formula C14H11N3O4S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid
PubChem CID671423
Molecular FormulaC14H11N3O4S2
Molecular Weight349.39 g/mol
Exact Mass349.02
IUPAC Name4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C14H11N3O4S2/c18-14(19)10-6-4-9(5-7-10)8-15-23(20,21)12-3-1-2-11-13(12)17-22-16-11/h1-7,15H,8H2,(H,18,19)
InChIKeyCTLJXPXOGJCREW-UHFFFAOYSA-N
XLogP1.87
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid (CID 671423) is 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid?
The InChIKey is CTLJXPXOGJCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S2/c18-14(19)10-6-4-9(5-7-10)8-15-23(20,21)12-3-1-2-11-13(12)17-22-16-11/h1-7,15H,8H2,(H,18,19).
What are the key properties of 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid?
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]benzoic acid is sourced from PubChem (CID 671423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).