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

C22H19N2O5S- — CID 6958792

IUPAC3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
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)/p-1
InChIKeyUKTPUDADGLYLQJ-UHFFFAOYSA-M
MW423.47 g/mol
LogP2.44
Rot. Bonds6

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

3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate (PubChem CID 6958792) has the molecular formula C22H19N2O5S- and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
PubChem CID6958792
Molecular FormulaC22H19N2O5S-
Molecular Weight423.47 g/mol
Exact Mass423.10
IUPAC Name3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
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)/p-1
InChIKeyUKTPUDADGLYLQJ-UHFFFAOYSA-M
XLogP2.44
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 992228
N-(3-hydroxyphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 78783187
N-(3-fluorophenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 9412389
4-methyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1226832
4-[benzenesulfonyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43879853
N-[3-(hydroxymethyl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 9299545
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605
4-[methyl-(4-methylphenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
CID 1210805
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 2676546
4-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 1006597
N-(3,4-difluorophenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 1294762
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate (CID 6958792) is 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate 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]benzoate?
The InChIKey is UKTPUDADGLYLQJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate?
3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 6958792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).