[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C17H21N3O6S — CID 3886052

IUPAC[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C17H21N3O6S/c1-19(2)27(23,24)12-7-8-15(25-4)13(10-12)18-16(21)11-26-17(22)14-6-5-9-20(14)3/h5-10H,11H2,1-4H3,(H,18,21)
InChIKeyLAMYYCCYAZJUSY-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.08
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 3886052) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID3886052
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C17H21N3O6S/c1-19(2)27(23,24)12-7-8-15(25-4)13(10-12)18-16(21)11-26-17(22)14-6-5-9-20(14)3/h5-10H,11H2,1-4H3,(H,18,21)
InChIKeyLAMYYCCYAZJUSY-UHFFFAOYSA-N
XLogP1.08
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 3886052) is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is LAMYYCCYAZJUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-19(2)27(23,24)12-7-8-15(25-4)13(10-12)18-16(21)11-26-17(22)14-6-5-9-20(14)3/h5-10H,11H2,1-4H3,(H,18,21).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3886052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).