3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid

C25H23N3O5S2 — CID 54097426

IUPAC3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(C(=O)O)c2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-15(2)17-6-9-20(10-7-17)35(32,33)28-24(29)21(13-16-4-3-5-19(12-16)25(30)31)18-8-11-22-23(14-18)27-34-26-22/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMYCLJBWSPLUHIV-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.34
Rot. Bonds8

About 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid

3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid (PubChem CID 54097426) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid
PubChem CID54097426
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Name3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(C(=O)O)c2)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-15(2)17-6-9-20(10-7-17)35(32,33)28-24(29)21(13-16-4-3-5-19(12-16)25(30)31)18-8-11-22-23(14-18)27-34-26-22/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMYCLJBWSPLUHIV-UHFFFAOYSA-N
XLogP4.34
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid?
The IUPAC name of 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid (CID 54097426) is 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid.
What is the SMILES notation for 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid?
The canonical SMILES for 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid is CC(C)c1ccc(S(=O)(=O)NC(=O)C(Cc2cccc(C(=O)O)c2)c2ccc3nsnc3c2)cc1.
What is the InChIKey of 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid?
The InChIKey is MYCLJBWSPLUHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-15(2)17-6-9-20(10-7-17)35(32,33)28-24(29)21(13-16-4-3-5-19(12-16)25(30)31)18-8-11-22-23(14-18)27-34-26-22/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid?
3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid has a molecular weight of 509.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,1,3-benzothiadiazol-5-yl)-3-oxo-3-[(4-propan-2-ylphenyl)sulfonylamino]propyl]benzoic acid is sourced from PubChem (CID 54097426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).