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

C20H19FN4O3S — CID 43815390

IUPACN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
SMILESCCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3F)c(C#N)cc2c1
InChIInChI=1S/C20H19FN4O3S/c1-2-28-16-7-8-18-14(12-16)11-15(13-22)20(25-18)23-9-10-24-29(26,27)19-6-4-3-5-17(19)21/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,25)
InChIKeyDCFZCVMKQBFXGV-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds8

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

N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide (PubChem CID 43815390) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
PubChem CID43815390
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
SMILESCCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3F)c(C#N)cc2c1
InChIInChI=1S/C20H19FN4O3S/c1-2-28-16-7-8-18-14(12-16)11-15(13-22)20(25-18)23-9-10-24-29(26,27)19-6-4-3-5-17(19)21/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,25)
InChIKeyDCFZCVMKQBFXGV-UHFFFAOYSA-N
XLogP3.03
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
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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Related Compounds

N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
CID 7219503
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-cyano-N-[2-(2-ethoxyphenyl)ethyl]benzenesulfonamide
CID 3764247

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide (CID 43815390) is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide is CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3F)c(C#N)cc2c1.
What is the InChIKey of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is DCFZCVMKQBFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-2-28-16-7-8-18-14(12-16)11-15(13-22)20(25-18)23-9-10-24-29(26,27)19-6-4-3-5-17(19)21/h3-8,11-12,24H,2,9-10H2,1H3,(H,23,25).
What are the key properties of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide?
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 414.46 g/mol, XLogP of 3.03, 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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 43815390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).