N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide

C20H20N4O2S — CID 133316515

IUPACN-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c2ncc(C#N)c(NCCNS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C20H20N4O2S/c1-14-10-15(2)19-18(11-14)20(16(12-21)13-23-19)22-8-9-24-27(25,26)17-6-4-3-5-7-17/h3-7,10-11,13,24H,8-9H2,1-2H3,(H,22,23)
InChIKeyXEUUOFCIQXMUKZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.11
Rot. Bonds6

About N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide

N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 133316515) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID133316515
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(C)c2ncc(C#N)c(NCCNS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C20H20N4O2S/c1-14-10-15(2)19-18(11-14)20(16(12-21)13-23-19)22-8-9-24-27(25,26)17-6-4-3-5-7-17/h3-7,10-11,13,24H,8-9H2,1-2H3,(H,22,23)
InChIKeyXEUUOFCIQXMUKZ-UHFFFAOYSA-N
XLogP3.11
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide 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 N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide (CID 133316515) is N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide is Cc1cc(C)c2ncc(C#N)c(NCCNS(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is XEUUOFCIQXMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-10-15(2)19-18(11-14)20(16(12-21)13-23-19)22-8-9-24-27(25,26)17-6-4-3-5-7-17/h3-7,10-11,13,24H,8-9H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide?
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 133316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).