N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

C24H18ClFN4O4S — CID 169251850

IUPACN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C24H18ClFN4O4S/c1-35(31,32)30-23-14-28-22-11-16(4-7-21(22)29-23)15-2-5-18(6-3-15)34-19-10-17(13-27)24(20(26)12-19)33-9-8-25/h2-7,10-12,14H,8-9H2,1H3,(H,29,30)
InChIKeyJYKCSQTVAMXYNY-UHFFFAOYSA-N
MW512.95 g/mol
LogP5.09
Rot. Bonds8

About N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 169251850) has the molecular formula C24H18ClFN4O4S and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID169251850
Molecular FormulaC24H18ClFN4O4S
Molecular Weight512.95 g/mol
Exact Mass512.07
IUPAC NameN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C24H18ClFN4O4S/c1-35(31,32)30-23-14-28-22-11-16(4-7-21(22)29-23)15-2-5-18(6-3-15)34-19-10-17(13-27)24(20(26)12-19)33-9-8-25/h2-7,10-12,14H,8-9H2,1H3,(H,29,30)
InChIKeyJYKCSQTVAMXYNY-UHFFFAOYSA-N
XLogP5.09
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 169251850) is N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OCCCl)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is JYKCSQTVAMXYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O4S/c1-35(31,32)30-23-14-28-22-11-16(4-7-21(22)29-23)15-2-5-18(6-3-15)34-19-10-17(13-27)24(20(26)12-19)33-9-8-25/h2-7,10-12,14H,8-9H2,1H3,(H,29,30).
What are the key properties of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 512.95 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 169251850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).