methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate

C18H20N2O5S — CID 112999907

IUPACmethyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H20N2O5S/c1-12-7-8-16(9-13(12)2)26(23,24)19-11-17(21)20-15-6-4-5-14(10-15)18(22)25-3/h4-10,19H,11H2,1-3H3,(H,20,21)
InChIKeyNHSVNHUCGNEURA-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.01
Rot. Bonds6

About methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate

methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 112999907) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID112999907
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H20N2O5S/c1-12-7-8-16(9-13(12)2)26(23,24)19-11-17(21)20-15-6-4-5-14(10-15)18(22)25-3/h4-10,19H,11H2,1-3H3,(H,20,21)
InChIKeyNHSVNHUCGNEURA-UHFFFAOYSA-N
XLogP2.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonylamino]-N-(3-methoxyphenyl)acetamide
CID 112998662
2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]-N-(3-fluorophenyl)acetamide
CID 9412305
N-(3-chloro-4-methylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112998194
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)sulfonylamino]acetamide
CID 112996585
methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999985
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886837
methyl 3-[[3-(propylsulfamoyl)benzoyl]amino]benzoate
CID 109061963
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 112996149
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
N-(3,4-dimethylphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9039784

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 112999907) is methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is NHSVNHUCGNEURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-7-8-16(9-13(12)2)26(23,24)19-11-17(21)20-15-6-4-5-14(10-15)18(22)25-3/h4-10,19H,11H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate?
methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 112999907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).