[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C21H21N3O5S — CID 4542778

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-11-18(17-9-4-5-10-19(17)22-14)21(26)29-13-20(25)23-15-7-6-8-16(12-15)30(27,28)24(2)3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyUPATWNSHMMMERP-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.59
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 4542778) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID4542778
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1
InChIInChI=1S/C21H21N3O5S/c1-14-11-18(17-9-4-5-10-19(17)22-14)21(26)29-13-20(25)23-15-7-6-8-16(12-15)30(27,28)24(2)3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyUPATWNSHMMMERP-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-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 4542778) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is UPATWNSHMMMERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14-11-18(17-9-4-5-10-19(17)22-14)21(26)29-13-20(25)23-15-7-6-8-16(12-15)30(27,28)24(2)3/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-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-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 4542778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).