3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid

C22H20N2O5S — CID 992228

IUPAC3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-15-5-3-8-19(13-15)24(2)30(28,29)20-11-9-16(10-12-20)21(25)23-18-7-4-6-17(14-18)22(26)27/h3-14H,1-2H3,(H,23,25)(H,26,27)
InChIKeyUKTPUDADGLYLQJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.77
Rot. Bonds6

About 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid

3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 992228) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID992228
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H20N2O5S/c1-15-5-3-8-19(13-15)24(2)30(28,29)20-11-9-16(10-12-20)21(25)23-18-7-4-6-17(14-18)22(26)27/h3-14H,1-2H3,(H,23,25)(H,26,27)
InChIKeyUKTPUDADGLYLQJ-UHFFFAOYSA-N
XLogP3.77
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6958792
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832
N-(3-hydroxyphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 78783187
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853
N-(3-fluorophenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 9412389
N-[3-(hydroxymethyl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 9299545
3-(2,2-dimethylpropanoylamino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 35186261
N-(4-acetylphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2597397
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
4-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
CID 1210805
3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 56797687
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 2676546

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 992228) is 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is Cc1cccc(N(C)S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is UKTPUDADGLYLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-15-5-3-8-19(13-15)24(2)30(28,29)20-11-9-16(10-12-20)21(25)23-18-7-4-6-17(14-18)22(26)27/h3-14H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 992228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).