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

C21H21FN4O3S — CID 3221652

IUPACN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H21FN4O3S/c1-2-29-18-6-9-20-15(13-18)12-16(14-23)21(26-20)24-10-3-11-25-30(27,28)19-7-4-17(22)5-8-19/h4-9,12-13,25H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyKRLPXMZDJMVDNG-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.42
Rot. Bonds9

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

N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide (PubChem CID 3221652) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide
PubChem CID3221652
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1
InChIInChI=1S/C21H21FN4O3S/c1-2-29-18-6-9-20-15(13-18)12-16(14-23)21(26-20)24-10-3-11-25-30(27,28)19-7-4-17(22)5-8-19/h4-9,12-13,25H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyKRLPXMZDJMVDNG-UHFFFAOYSA-N
XLogP3.42
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.42
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-fluorobenzenesulfonamide 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-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide (CID 3221652) is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide is CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1.
What is the InChIKey of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is KRLPXMZDJMVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-2-29-18-6-9-20-15(13-18)12-16(14-23)21(26-20)24-10-3-11-25-30(27,28)19-7-4-17(22)5-8-19/h4-9,12-13,25H,2-3,10-11H2,1H3,(H,24,26).
What are the key properties of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide?
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.42, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 3221652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).