N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide

C20H21N4O3S+ — CID 7219503

IUPACN-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc2[nH+]c(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)/p+1
InChIKeyPETCLLRIGWVYDA-UHFFFAOYSA-O
MW397.48 g/mol
LogP2.31
Rot. Bonds8

About N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide

N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 7219503) has the molecular formula C20H21N4O3S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID7219503
Molecular FormulaC20H21N4O3S+
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc2[nH+]c(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)/p+1
InChIKeyPETCLLRIGWVYDA-UHFFFAOYSA-O
XLogP2.31
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]morpholine-4-carboxamide
CID 7391212
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031176
N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 7434779
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
N-[2-(4-ethoxyphenoxy)ethyl]-4-phenoxybenzenesulfonamide
CID 30366250
N-(3,3-diphenylpropyl)-4-ethoxybenzenesulfonamide
CID 7938232
4-(3-cyano-6-ethoxyquinolin-1-ium-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 7390693
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653682
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316515

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide (CID 7219503) is N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide is CCOc1ccc2[nH+]c(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1.
What is the InChIKey of N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is PETCLLRIGWVYDA-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide?
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 397.48 g/mol, XLogP of 2.31, 8 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-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 7219503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).