N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide

C22H24N4O3S — CID 3221651

IUPACN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1
InChIInChI=1S/C22H24N4O3S/c1-3-29-19-7-10-21-17(14-19)13-18(15-23)22(26-21)24-11-4-12-25-30(27,28)20-8-5-16(2)6-9-20/h5-10,13-14,25H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyKWDRHVIUZASMOV-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.59
Rot. Bonds9

About N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide

N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 3221651) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide
PubChem CID3221651
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1
InChIInChI=1S/C22H24N4O3S/c1-3-29-19-7-10-21-17(14-19)13-18(15-23)22(26-21)24-11-4-12-25-30(27,28)20-8-5-16(2)6-9-20/h5-10,13-14,25H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyKWDRHVIUZASMOV-UHFFFAOYSA-N
XLogP3.59
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide 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

N-[4-(benzyloxy)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329483
N-[4-(benzyloxy)phenyl]-6-{3-[(2-methanesulfonylethyl)amino]propoxy}quinazolin-4-amine
CID 5329486
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[2-(Methylamino)ethyl]benzonitrile
CID 124136845
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(Methylamino)methyl]benzonitrile
CID 124136858
1-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-3-m-tolyl-urea
CID 646981
3-[(2-Aminoquinolin-7-yl)methoxy]-5-(methylaminomethyl)benzonitrile;dihydrochloride
CID 124136876
2-(4-Ethoxy-phenylamino)-8-methyl-quinoline-3-carbonitrile
CID 828451
Nni-351
CID 16661882
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid [2-(3-cyano-8-methyl-quinolin-2-ylamino)-ethyl]-amide
CID 648190
N-[3-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-propyl]-benzenesulfonamide
CID 652032
N-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-benzenesulfonamide
CID 653027
1-[2-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-ethyl]-3-phenyl-urea
CID 654684

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide (CID 3221651) is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide is CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1.
What is the InChIKey of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is KWDRHVIUZASMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-29-19-7-10-21-17(14-19)13-18(15-23)22(26-21)24-11-4-12-25-30(27,28)20-8-5-16(2)6-9-20/h5-10,13-14,25H,3-4,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3221651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).