[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate

C28H27N3O5S — CID 16543286

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c2c1
InChIInChI=1S/C28H27N3O5S/c1-18-10-13-24-22(14-18)23(16-25(30-24)20-8-6-5-7-9-20)28(33)36-17-27(32)29-21-12-11-19(2)26(15-21)37(34,35)31(3)4/h5-16H,17H2,1-4H3,(H,29,32)
InChIKeyAGUPVRMYTZCLOJ-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.56
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 16543286) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
PubChem CID16543286
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c2c1
InChIInChI=1S/C28H27N3O5S/c1-18-10-13-24-22(14-18)23(16-25(30-24)20-8-6-5-7-9-20)28(33)36-17-27(32)29-21-12-11-19(2)26(15-21)37(34,35)31(3)4/h5-16H,17H2,1-4H3,(H,29,32)
InChIKeyAGUPVRMYTZCLOJ-UHFFFAOYSA-N
XLogP4.56
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55462780
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 4845160
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 16543456
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3560588

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate (CID 16543286) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c2c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is AGUPVRMYTZCLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-18-10-13-24-22(14-18)23(16-25(30-24)20-8-6-5-7-9-20)28(33)36-17-27(32)29-21-12-11-19(2)26(15-21)37(34,35)31(3)4/h5-16H,17H2,1-4H3,(H,29,32).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 16543286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).