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

C27H21ClFN5O3S — CID 44610480

IUPACN-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCCOc4ccccc4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H21ClFN5O3S/c28-27-25(34-38(35,36)22-9-7-20(29)8-10-22)15-19(16-32-27)18-6-11-23-24(14-18)33-26(17-31-23)30-12-13-37-21-4-2-1-3-5-21/h1-11,14-17,34H,12-13H2,(H,30,33)
InChIKeyAAAFUXDLSSIZPZ-UHFFFAOYSA-N
MW550.02 g/mol
LogP5.78
Rot. Bonds9

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

N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44610480) has the molecular formula C27H21ClFN5O3S and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44610480
Molecular FormulaC27H21ClFN5O3S
Molecular Weight550.02 g/mol
Exact Mass549.10
IUPAC NameN-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCCOc4ccccc4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C27H21ClFN5O3S/c28-27-25(34-38(35,36)22-9-7-20(29)8-10-22)15-19(16-32-27)18-6-11-23-24(14-18)33-26(17-31-23)30-12-13-37-21-4-2-1-3-5-21/h1-11,14-17,34H,12-13H2,(H,30,33)
InChIKeyAAAFUXDLSSIZPZ-UHFFFAOYSA-N
XLogP5.78
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44610480) is N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(NCCOc4ccccc4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is AAAFUXDLSSIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3S/c28-27-25(34-38(35,36)22-9-7-20(29)8-10-22)15-19(16-32-27)18-6-11-23-24(14-18)33-26(17-31-23)30-12-13-37-21-4-2-1-3-5-21/h1-11,14-17,34H,12-13H2,(H,30,33).
What are the key properties of N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 550.02 g/mol, XLogP of 5.78, 9 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-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44610480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).