2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid

C23H22N2O6S — CID 10389247

IUPAC2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid
SMILESCCCS(=O)(=O)c1ccc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H22N2O6S/c1-2-13-32(30,31)15-11-12-20(24-18-9-5-3-7-16(18)22(26)27)21(14-15)25-19-10-6-4-8-17(19)23(28)29/h3-12,14,24-25H,2,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyATKSXVQRNNAUQR-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.75
Rot. Bonds9

About 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid

2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid (PubChem CID 10389247) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid
PubChem CID10389247
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid
SMILESCCCS(=O)(=O)c1ccc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H22N2O6S/c1-2-13-32(30,31)15-11-12-20(24-18-9-5-3-7-16(18)22(26)27)21(14-15)25-19-10-6-4-8-17(19)23(28)29/h3-12,14,24-25H,2,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyATKSXVQRNNAUQR-UHFFFAOYSA-N
XLogP4.75
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid?
The IUPAC name of 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid (CID 10389247) is 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid?
The canonical SMILES for 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid is CCCS(=O)(=O)c1ccc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid?
The InChIKey is ATKSXVQRNNAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-13-32(30,31)15-11-12-20(24-18-9-5-3-7-16(18)22(26)27)21(14-15)25-19-10-6-4-8-17(19)23(28)29/h3-12,14,24-25H,2,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid?
2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid has a molecular weight of 454.50 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyanilino)-4-propylsulfonylanilino]benzoic acid is sourced from PubChem (CID 10389247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).