4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid

C22H17N3O5S2 — CID 54143541

IUPAC4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H17N3O5S2/c26-21(25-32(29,30)17-4-2-1-3-5-17)18(12-14-6-8-15(9-7-14)22(27)28)16-10-11-19-20(13-16)24-31-23-19/h1-11,13,18H,12H2,(H,25,26)(H,27,28)
InChIKeyOCTJXXPVRHGOFP-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.22
Rot. Bonds7

About 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid

4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid (PubChem CID 54143541) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
PubChem CID54143541
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C22H17N3O5S2/c26-21(25-32(29,30)17-4-2-1-3-5-17)18(12-14-6-8-15(9-7-14)22(27)28)16-10-11-19-20(13-16)24-31-23-19/h1-11,13,18H,12H2,(H,25,26)(H,27,28)
InChIKeyOCTJXXPVRHGOFP-UHFFFAOYSA-N
XLogP3.22
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid (CID 54143541) is 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid is O=C(O)c1ccc(CC(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid?
The InChIKey is OCTJXXPVRHGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c26-21(25-32(29,30)17-4-2-1-3-5-17)18(12-14-6-8-15(9-7-14)22(27)28)16-10-11-19-20(13-16)24-31-23-19/h1-11,13,18H,12H2,(H,25,26)(H,27,28).
What are the key properties of 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid?
4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid has a molecular weight of 467.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonamido)-2-(2,1,3-benzothiadiazol-5-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 54143541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).