N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide

C21H22N4O3S — CID 3221656

IUPACN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-10-15(2)19-12-16(13-22)21(25-20(19)11-14)23-8-9-24-29(26,27)18-6-4-17(28-3)5-7-18/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyNSJLTYJXGNOYQM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.12
Rot. Bonds7

About N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide

N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 3221656) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
PubChem CID3221656
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1
InChIInChI=1S/C21H22N4O3S/c1-14-10-15(2)19-12-16(13-22)21(25-20(19)11-14)23-8-9-24-29(26,27)18-6-4-17(28-3)5-7-18/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyNSJLTYJXGNOYQM-UHFFFAOYSA-N
XLogP3.12
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide 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-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide (CID 3221656) is N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1.
What is the InChIKey of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is NSJLTYJXGNOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-10-15(2)19-12-16(13-22)21(25-20(19)11-14)23-8-9-24-29(26,27)18-6-4-17(28-3)5-7-18/h4-7,10-12,24H,8-9H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide?
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3221656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).