[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C26H22ClN3O5S — CID 4057783

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C26H22ClN3O5S/c1-30(2)36(33,34)18-12-13-21(27)24(14-18)29-25(31)16-35-26(32)20-15-23(17-8-4-3-5-9-17)28-22-11-7-6-10-19(20)22/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyIFTXYVAKRHAAGR-UHFFFAOYSA-N
MW524.00 g/mol
LogP4.60
Rot. Bonds7

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 4057783) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID4057783
Molecular FormulaC26H22ClN3O5S
Molecular Weight524.00 g/mol
Exact Mass523.10
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C26H22ClN3O5S/c1-30(2)36(33,34)18-12-13-21(27)24(14-18)29-25(31)16-35-26(32)20-15-23(17-8-4-3-5-9-17)28-22-11-7-6-10-19(20)22/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyIFTXYVAKRHAAGR-UHFFFAOYSA-N
XLogP4.60
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-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

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 4057783) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is IFTXYVAKRHAAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-30(2)36(33,34)18-12-13-21(27)24(14-18)29-25(31)16-35-26(32)20-15-23(17-8-4-3-5-9-17)28-22-11-7-6-10-19(20)22/h3-15H,16H2,1-2H3,(H,29,31).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 524.00 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 4057783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).