[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate

C21H21N3O5S — CID 3685214

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-8-10-16(30(27,28)24(2)3)12-19(14)23-20(25)13-29-21(26)18-11-9-15-6-4-5-7-17(15)22-18/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyIQARNJQSOWHGBW-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.59
Rot. Bonds6

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 3685214) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID3685214
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-8-10-16(30(27,28)24(2)3)12-19(14)23-20(25)13-29-21(26)18-11-9-15-6-4-5-7-17(15)22-18/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyIQARNJQSOWHGBW-UHFFFAOYSA-N
XLogP2.59
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate (CID 3685214) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is IQARNJQSOWHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14-8-10-16(30(27,28)24(2)3)12-19(14)23-20(25)13-29-21(26)18-11-9-15-6-4-5-7-17(15)22-18/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 3685214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).