[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C30H31N3O8S — CID 3560588

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C30H31N3O8S/c1-18-11-12-20(42(36,37)33(2)3)15-24(18)32-28(34)17-41-30(35)22-16-25(31-23-10-8-7-9-21(22)23)19-13-26(38-4)29(40-6)27(14-19)39-5/h7-16H,17H2,1-6H3,(H,32,34)
InChIKeyXSPFAXZYULTBBP-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.28
Rot. Bonds10

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 3560588) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID3560588
Molecular FormulaC30H31N3O8S
Molecular Weight593.66 g/mol
Exact Mass593.18
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C30H31N3O8S/c1-18-11-12-20(42(36,37)33(2)3)15-24(18)32-28(34)17-41-30(35)22-16-25(31-23-10-8-7-9-21(22)23)19-13-26(38-4)29(40-6)27(14-19)39-5/h7-16H,17H2,1-6H3,(H,32,34)
InChIKeyXSPFAXZYULTBBP-UHFFFAOYSA-N
XLogP4.28
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]quinoline-4-carboxamide
CID 16545912
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-(2-cyanoanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2353532
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 5211935
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 2403708
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 3560588) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is XSPFAXZYULTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8S/c1-18-11-12-20(42(36,37)33(2)3)15-24(18)32-28(34)17-41-30(35)22-16-25(31-23-10-8-7-9-21(22)23)19-13-26(38-4)29(40-6)27(14-19)39-5/h7-16H,17H2,1-6H3,(H,32,34).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3560588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).