N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide

C20H20N4O3S — CID 653027

IUPACN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C20H20N4O3S/c1-2-27-17-8-9-19-15(13-17)12-16(14-21)20(24-19)22-10-11-23-28(25,26)18-6-4-3-5-7-18/h3-9,12-13,23H,2,10-11H2,1H3,(H,22,24)
InChIKeyPETCLLRIGWVYDA-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.90
Rot. Bonds8

About N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide

N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 653027) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID653027
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C20H20N4O3S/c1-2-27-17-8-9-19-15(13-17)12-16(14-21)20(24-19)22-10-11-23-28(25,26)18-6-4-3-5-7-18/h3-9,12-13,23H,2,10-11H2,1H3,(H,22,24)
InChIKeyPETCLLRIGWVYDA-UHFFFAOYSA-N
XLogP2.90
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide (CID 653027) is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide is CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1.
What is the InChIKey of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is PETCLLRIGWVYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-17-8-9-19-15(13-17)12-16(14-21)20(24-19)22-10-11-23-28(25,26)18-6-4-3-5-7-18/h3-9,12-13,23H,2,10-11H2,1H3,(H,22,24).
What are the key properties of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide?
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 653027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).