4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid

C19H16N4O5S — CID 133083814

IUPAC4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C19H16N4O5S/c1-13(24)23(15-5-3-14(4-6-15)18(25)26)16-7-9-17(10-8-16)29(27,28)22-19-20-11-2-12-21-19/h2-12H,1H3,(H,25,26)(H,20,21,22)
InChIKeyZIVLSCCGWPCVSF-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.66
Rot. Bonds6

About 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid

4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid (PubChem CID 133083814) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid
PubChem CID133083814
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C19H16N4O5S/c1-13(24)23(15-5-3-14(4-6-15)18(25)26)16-7-9-17(10-8-16)29(27,28)22-19-20-11-2-12-21-19/h2-12H,1H3,(H,25,26)(H,20,21,22)
InChIKeyZIVLSCCGWPCVSF-UHFFFAOYSA-N
XLogP2.66
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]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-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid?
The IUPAC name of 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid (CID 133083814) is 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid.
What is the SMILES notation for 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid?
The canonical SMILES for 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid is CC(=O)N(c1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid?
The InChIKey is ZIVLSCCGWPCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-13(24)23(15-5-3-14(4-6-15)18(25)26)16-7-9-17(10-8-16)29(27,28)22-19-20-11-2-12-21-19/h2-12H,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid?
4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid has a molecular weight of 412.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-acetyl-4-(pyrimidin-2-ylsulfamoyl)anilino]benzoic acid is sourced from PubChem (CID 133083814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).