[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C23H27N3O6S — CID 5206389

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H27N3O6S/c1-16-9-10-19(12-20(16)33(30,31)25(2)3)24-21(27)15-32-23(29)18-11-22(28)26(14-18)13-17-7-5-4-6-8-17/h4-10,12,18H,11,13-15H2,1-3H3,(H,24,27)
InChIKeyPHMDELLCJNIRTF-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.78
Rot. Bonds8

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 5206389) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID5206389
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H27N3O6S/c1-16-9-10-19(12-20(16)33(30,31)25(2)3)24-21(27)15-32-23(29)18-11-22(28)26(14-18)13-17-7-5-4-6-8-17/h4-10,12,18H,11,13-15H2,1-3H3,(H,24,27)
InChIKeyPHMDELLCJNIRTF-UHFFFAOYSA-N
XLogP1.78
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 5206389) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PHMDELLCJNIRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16-9-10-19(12-20(16)33(30,31)25(2)3)24-21(27)15-32-23(29)18-11-22(28)26(14-18)13-17-7-5-4-6-8-17/h4-10,12,18H,11,13-15H2,1-3H3,(H,24,27).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5206389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).