N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

C23H20ClFN6O2S — CID 44608429

IUPACN-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(N4CCNCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O2S/c24-23-21(30-34(32,33)18-4-2-17(25)3-5-18)12-16(13-28-23)15-1-6-19-20(11-15)29-22(14-27-19)31-9-7-26-8-10-31/h1-6,11-14,26,30H,7-10H2
InChIKeyMYORKXGAGCDMPK-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.69
Rot. Bonds5

About N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608429) has the molecular formula C23H20ClFN6O2S and a molecular weight of 498.97 g/mol. Its IUPAC name is N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608429
Molecular FormulaC23H20ClFN6O2S
Molecular Weight498.97 g/mol
Exact Mass498.10
IUPAC NameN-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(N4CCNCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C23H20ClFN6O2S/c24-23-21(30-34(32,33)18-4-2-17(25)3-5-18)12-16(13-28-23)15-1-6-19-20(11-15)29-22(14-27-19)31-9-7-26-8-10-31/h1-6,11-14,26,30H,7-10H2
InChIKeyMYORKXGAGCDMPK-UHFFFAOYSA-N
XLogP3.69
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608429) is N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCNCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is MYORKXGAGCDMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2S/c24-23-21(30-34(32,33)18-4-2-17(25)3-5-18)12-16(13-28-23)15-1-6-19-20(11-15)29-22(14-27-19)31-9-7-26-8-10-31/h1-6,11-14,26,30H,7-10H2.
What are the key properties of N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 498.97 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-piperazin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).