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

C25H24ClFN6O3S — CID 44608757

IUPACN-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O3S/c26-25-23(32-37(34,35)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-21-22(13-17)31-24(16-29-21)28-7-8-33-9-11-36-12-10-33/h1-6,13-16,32H,7-12H2,(H,28,31)
InChIKeyDDYGLALBILACTA-UHFFFAOYSA-N
MW543.02 g/mol
LogP4.03
Rot. Bonds8

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

N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608757) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608757
Molecular FormulaC25H24ClFN6O3S
Molecular Weight543.02 g/mol
Exact Mass542.13
IUPAC NameN-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN6O3S/c26-25-23(32-37(34,35)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-21-22(13-17)31-24(16-29-21)28-7-8-33-9-11-36-12-10-33/h1-6,13-16,32H,7-12H2,(H,28,31)
InChIKeyDDYGLALBILACTA-UHFFFAOYSA-N
XLogP4.03
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608757) is N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is DDYGLALBILACTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c26-25-23(32-37(34,35)20-4-2-19(27)3-5-20)14-18(15-30-25)17-1-6-21-22(13-17)31-24(16-29-21)28-7-8-33-9-11-36-12-10-33/h1-6,13-16,32H,7-12H2,(H,28,31).
What are the key properties of N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 543.02 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).