[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C22H23N3O5S — CID 4877661

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1
InChIInChI=1S/C22H23N3O5S/c1-14-9-10-16(31(28,29)25(3)4)12-20(14)24-21(26)13-30-22(27)18-11-15(2)23-19-8-6-5-7-17(18)19/h5-12H,13H2,1-4H3,(H,24,26)
InChIKeyGGLJALRHOKSLPV-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.90
Rot. Bonds6

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 4877661) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID4877661
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1
InChIInChI=1S/C22H23N3O5S/c1-14-9-10-16(31(28,29)25(3)4)12-20(14)24-21(26)13-30-22(27)18-11-15(2)23-19-8-6-5-7-17(18)19/h5-12H,13H2,1-4H3,(H,24,26)
InChIKeyGGLJALRHOKSLPV-UHFFFAOYSA-N
XLogP2.90
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.90
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] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 4877661) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2ccccc2n1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is GGLJALRHOKSLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-9-10-16(31(28,29)25(3)4)12-20(14)24-21(26)13-30-22(27)18-11-15(2)23-19-8-6-5-7-17(18)19/h5-12H,13H2,1-4H3,(H,24,26).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.90, 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] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 4877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).