methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate

C21H23N3O6S — CID 56539474

IUPACmethyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-30-21(27)15-8-10-17(11-9-15)24(31(2,28)29)14-19(25)22-16-5-3-6-18(13-16)23-12-4-7-20(23)26/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,22,25)
InChIKeyYDAZHWMMRLKTSB-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.00
Rot. Bonds7

About methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate

methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate (PubChem CID 56539474) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate
PubChem CID56539474
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namemethyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O6S/c1-30-21(27)15-8-10-17(11-9-15)24(31(2,28)29)14-19(25)22-16-5-3-6-18(13-16)23-12-4-7-20(23)26/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,22,25)
InChIKeyYDAZHWMMRLKTSB-UHFFFAOYSA-N
XLogP2.00
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
2-(N-(3-methylphenyl)sulfonylanilino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 34062206
2-(3,4-dimethoxy-N-methylanilino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 47078142
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539827
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 92675395
dimethyl 5-[[3-(2-oxopyrrolidin-1-yl)phenyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 26268468
2-[2-methylpropyl(propan-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36963101
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30220125
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30254169
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9162156
2-(4-fluoro-N-methylsulfonylanilino)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30222006

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate?
The IUPAC name of methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate (CID 56539474) is methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate?
The InChIKey is YDAZHWMMRLKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-30-21(27)15-8-10-17(11-9-15)24(31(2,28)29)14-19(25)22-16-5-3-6-18(13-16)23-12-4-7-20(23)26/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate?
methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate has a molecular weight of 445.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate is sourced from PubChem (CID 56539474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).