methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate

C20H23N3O6S — CID 56539828

IUPACmethyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O6S/c1-22(2)19(25)14-5-9-16(10-6-14)21-18(24)13-23(30(4,27)28)17-11-7-15(8-12-17)20(26)29-3/h5-12H,13H2,1-4H3,(H,21,24)
InChIKeyZHBPMQFYSBCMHE-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.58
Rot. Bonds7

About methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 56539828) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID56539828
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namemethyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O6S/c1-22(2)19(25)14-5-9-16(10-6-14)21-18(24)13-23(30(4,27)28)17-11-7-15(8-12-17)20(26)29-3/h5-12H,13H2,1-4H3,(H,21,24)
InChIKeyZHBPMQFYSBCMHE-UHFFFAOYSA-N
XLogP1.58
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate with MolForge

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Related Compounds

4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30259369
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
4-[(2-anilino-2-oxoethyl)-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30257759
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
4-[[2-(3-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30259268
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539827
4-[[2-(3-ethoxyanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30272647
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate (CID 56539828) is methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is ZHBPMQFYSBCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-22(2)19(25)14-5-9-16(10-6-14)21-18(24)13-23(30(4,27)28)17-11-7-15(8-12-17)20(26)29-3/h5-12H,13H2,1-4H3,(H,21,24).
What are the key properties of methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 56539828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).