methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate

C20H17N3O5S — CID 39393529

IUPACmethyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C20H17N3O5S/c1-28-20(25)15-2-6-16(7-3-15)22-19(24)14-4-8-18(9-5-14)29(26,27)23-17-10-12-21-13-11-17/h2-13H,1H3,(H,21,23)(H,22,24)
InChIKeyRIXMGLNLEYYWEH-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate

methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate (PubChem CID 39393529) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
PubChem CID39393529
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Namemethyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C20H17N3O5S/c1-28-20(25)15-2-6-16(7-3-15)22-19(24)14-4-8-18(9-5-14)29(26,27)23-17-10-12-21-13-11-17/h2-13H,1H3,(H,21,23)(H,22,24)
InChIKeyRIXMGLNLEYYWEH-UHFFFAOYSA-N
XLogP2.92
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-fluorophenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 18109267
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 4-(pyridine-4-carbonylamino)benzoate;hydrochloride
CID 110756565
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
methyl 4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 967516
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 24818331
methyl 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 17175147
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
4-[(4-methoxyphenyl)sulfamoyl]-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55825890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate (CID 39393529) is methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccncc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate?
The InChIKey is RIXMGLNLEYYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-28-20(25)15-2-6-16(7-3-15)22-19(24)14-4-8-18(9-5-14)29(26,27)23-17-10-12-21-13-11-17/h2-13H,1H3,(H,21,23)(H,22,24).
What are the key properties of methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate?
methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate has a molecular weight of 411.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 39393529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).