N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C21H17ClFN5O2S — CID 53363529

IUPACN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIInChI=1S/C21H17ClFN5O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16/h3-12,27H,1-2H3
InChIKeySFNZMGFKQRJYOV-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.35
Rot. Bonds5

About N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 53363529) has the molecular formula C21H17ClFN5O2S and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID53363529
Molecular FormulaC21H17ClFN5O2S
Molecular Weight457.92 g/mol
Exact Mass457.08
IUPAC NameN-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIInChI=1S/C21H17ClFN5O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16/h3-12,27H,1-2H3
InChIKeySFNZMGFKQRJYOV-UHFFFAOYSA-N
XLogP4.35
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-[3-(cyclohexylmethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608114
N-(2-Chloro-5-(3-(piperazin-1-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44608429
N-[2-chloro-5-[3-(2-methoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608432
N-[2-chloro-5-(3-morpholin-4-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609387
N-[2-chloro-5-[3-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609388
N-[2-chloro-5-[3-[2-methoxyethyl(methyl)amino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610162
N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]pyridin-3-yl]-4-fluorobenzenesulfonamide
CID 44610163
N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610316
N-[5-[3-(4-acetylpiperazin-1-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610317
N-[2-chloro-5-[3-(2-phenylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610483
N-[5-[3-(3-azabicyclo[3.2.2]nonan-3-yl)quinoxalin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610484
N-[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53361718

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 53363529) is N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1.
What is the InChIKey of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is SFNZMGFKQRJYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S/c1-28(2)20-12-24-17-8-3-13(9-18(17)26-20)14-10-19(21(22)25-11-14)27-31(29,30)16-6-4-15(23)5-7-16/h3-12,27H,1-2H3.
What are the key properties of N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 457.92 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(dimethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53363529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).