2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid

C21H18N2O5S — CID 1339367

IUPAC2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
SMILESCN(c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-23(29(27,28)17-7-3-2-4-8-17)16-13-11-15(12-14-16)20(24)22-19-10-6-5-9-18(19)21(25)26/h2-14H,1H3,(H,22,24)(H,25,26)
InChIKeyOQYVMEROXTYKDW-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.46
Rot. Bonds6

About 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid

2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1339367) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
PubChem CID1339367
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
SMILESCN(c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18N2O5S/c1-23(29(27,28)17-7-3-2-4-8-17)16-13-11-15(12-14-16)20(24)22-19-10-6-5-9-18(19)21(25)26/h2-14H,1H3,(H,22,24)(H,25,26)
InChIKeyOQYVMEROXTYKDW-UHFFFAOYSA-N
XLogP3.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzamide
CID 17201011
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-butan-2-ylbenzamide
CID 2943385
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 1317789
N-(2-acetylphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 26067652
4-[benzenesulfonyl(methyl)amino]-N-(2-propan-2-ylphenyl)benzamide
CID 126140576
N-(2-hydroxyphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 18126261
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1302890
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 55413423
N-butan-2-yl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 2947855
N-(2-tert-butylphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 7920184
N-(2-ethylsulfonylphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 55613605

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid (CID 1339367) is 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid is CN(c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is OQYVMEROXTYKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-23(29(27,28)17-7-3-2-4-8-17)16-13-11-15(12-14-16)20(24)22-19-10-6-5-9-18(19)21(25)26/h2-14H,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid?
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1339367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).