[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

C29H24Cl3N3O5S — CID 4097494

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C29H24Cl3N3O5S/c30-23-12-11-21(27(31)28(23)32)25-16-22(20-9-2-3-10-24(20)34-25)29(37)40-17-26(36)33-18-7-6-8-19(15-18)41(38,39)35-13-4-1-5-14-35/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,33,36)
InChIKeyGVYGFHYCSDOOCZ-UHFFFAOYSA-N
MW632.95 g/mol
LogP6.83
Rot. Bonds7

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (PubChem CID 4097494) has the molecular formula C29H24Cl3N3O5S and a molecular weight of 632.95 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
PubChem CID4097494
Molecular FormulaC29H24Cl3N3O5S
Molecular Weight632.95 g/mol
Exact Mass631.05
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C29H24Cl3N3O5S/c30-23-12-11-21(27(31)28(23)32)25-16-22(20-9-2-3-10-24(20)34-25)29(37)40-17-26(36)33-18-7-6-8-19(15-18)41(38,39)35-13-4-1-5-14-35/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,33,36)
InChIKeyGVYGFHYCSDOOCZ-UHFFFAOYSA-N
XLogP6.83
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.95
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)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-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 4663146
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4097492
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2353485
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-chloro-2-hydroxybenzoate
CID 71904864
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2370691
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 3264939
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 5051703
[2-(3-methoxyanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)quinoline-4-carboxylate
CID 17260937
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (CID 4097494) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The InChIKey is GVYGFHYCSDOOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O5S/c30-23-12-11-21(27(31)28(23)32)25-16-22(20-9-2-3-10-24(20)34-25)29(37)40-17-26(36)33-18-7-6-8-19(15-18)41(38,39)35-13-4-1-5-14-35/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,33,36).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate has a molecular weight of 632.95 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4097494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).