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

C25H23ClFN5O3S — CID 44608116

IUPACN-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC1CN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC(C)O1
InChIInChI=1S/C25H23ClFN5O3S/c1-15-13-32(14-16(2)35-15)24-12-28-21-8-3-17(9-22(21)30-24)18-10-23(25(26)29-11-18)31-36(33,34)20-6-4-19(27)5-7-20/h3-12,15-16,31H,13-14H2,1-2H3
InChIKeyJXGLTDWELWYRLU-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.90
Rot. Bonds5

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

N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44608116) has the molecular formula C25H23ClFN5O3S and a molecular weight of 528.01 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44608116
Molecular FormulaC25H23ClFN5O3S
Molecular Weight528.01 g/mol
Exact Mass527.12
IUPAC NameN-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCC1CN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC(C)O1
InChIInChI=1S/C25H23ClFN5O3S/c1-15-13-32(14-16(2)35-15)24-12-28-21-8-3-17(9-22(21)30-24)18-10-23(25(26)29-11-18)31-36(33,34)20-6-4-19(27)5-7-20/h3-12,15-16,31H,13-14H2,1-2H3
InChIKeyJXGLTDWELWYRLU-UHFFFAOYSA-N
XLogP4.90
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
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-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44608116) is N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CC1CN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC(C)O1.
What is the InChIKey of N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is JXGLTDWELWYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-15-13-32(14-16(2)35-15)24-12-28-21-8-3-17(9-22(21)30-24)18-10-23(25(26)29-11-18)31-36(33,34)20-6-4-19(27)5-7-20/h3-12,15-16,31H,13-14H2,1-2H3.
What are the key properties of N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 528.01 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44608116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).