N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

C21H21ClN4O3S — CID 4664994

IUPACN-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)NN=Cc1cc2ccccc2nc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H21ClN4O3S/c1-14-7-6-8-15(2)20(14)26(30(3,28)29)13-19(27)25-23-12-17-11-16-9-4-5-10-18(16)24-21(17)22/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyZKPVRPYYUPPVFW-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.42
Rot. Bonds6

About N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide

N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 4664994) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID4664994
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(C)c1N(CC(=O)NN=Cc1cc2ccccc2nc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H21ClN4O3S/c1-14-7-6-8-15(2)20(14)26(30(3,28)29)13-19(27)25-23-12-17-11-16-9-4-5-10-18(16)24-21(17)22/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyZKPVRPYYUPPVFW-UHFFFAOYSA-N
XLogP3.42
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide 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-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648472
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661070
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 92648474
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1377609
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94837694
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 92661069
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-(3-methylanilino)acetamide
CID 5439769
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 94831408
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 3128299
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 94837697

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide (CID 4664994) is N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is Cc1cccc(C)c1N(CC(=O)NN=Cc1cc2ccccc2nc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is ZKPVRPYYUPPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-14-7-6-8-15(2)20(14)26(30(3,28)29)13-19(27)25-23-12-17-11-16-9-4-5-10-18(16)24-21(17)22/h4-12H,13H2,1-3H3,(H,25,27).
What are the key properties of N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide?
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 444.94 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 4664994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).