methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate

C18H21N3O5S — CID 92664116

IUPACmethyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H21N3O5S/c1-20(2)27(24,25)21(3)14-11-9-13(10-12-14)17(22)19-16-8-6-5-7-15(16)18(23)26-4/h5-12H,1-4H3,(H,19,22)
InChIKeyMYSNBAOUMNXTQC-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate

methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate (PubChem CID 92664116) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate
PubChem CID92664116
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H21N3O5S/c1-20(2)27(24,25)21(3)14-11-9-13(10-12-14)17(22)19-16-8-6-5-7-15(16)18(23)26-4/h5-12H,1-4H3,(H,19,22)
InChIKeyMYSNBAOUMNXTQC-UHFFFAOYSA-N
XLogP1.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[dimethylsulfamoyl(methyl)amino]-N-(2-fluorophenyl)benzamide
CID 53283277
2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 92664179
methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate
CID 92664160
4-[dimethylsulfamoyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 92664146
4-[dimethylsulfamoyl(methyl)amino]-N-phenylbenzamide
CID 53283335
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
CID 1339367
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzamide
CID 17201011
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate (CID 92664116) is methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate?
The InChIKey is MYSNBAOUMNXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-20(2)27(24,25)21(3)14-11-9-13(10-12-14)17(22)19-16-8-6-5-7-15(16)18(23)26-4/h5-12H,1-4H3,(H,19,22).
What are the key properties of methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate?
methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 92664116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).