N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide

C49H35ClF2N8O8S2 — CID 169251913

IUPACN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5CS(=O)(=O)Nc5cnc6cc(-c7ccc(Oc8cc(F)c(OCCCl)c(C#N)c8)cc7)ccc6n5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C49H35ClF2N8O8S2/c1-69(61,62)59-46-25-55-43-18-30(6-12-41(43)57-46)28-4-10-36(11-5-28)67-38-17-33(24-54)49(40(52)22-38)68-45-20-34(45)27-70(63,64)60-47-26-56-44-19-31(7-13-42(44)58-47)29-2-8-35(9-3-29)66-37-16-32(23-53)48(39(51)21-37)65-15-14-50/h2-13,16-19,21-22,25-26,34,45H,14-15,20,27H2,1H3,(H,57,59)(H,58,60)
InChIKeyIXBRUGXWETYWLN-UHFFFAOYSA-N
MW1001.45 g/mol
LogP9.71
Rot. Bonds17

About N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide

N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide (PubChem CID 169251913) has the molecular formula C49H35ClF2N8O8S2 and a molecular weight of 1001.45 g/mol. Its IUPAC name is N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide
PubChem CID169251913
Molecular FormulaC49H35ClF2N8O8S2
Molecular Weight1001.45 g/mol
Exact Mass1000.17
IUPAC NameN-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5CS(=O)(=O)Nc5cnc6cc(-c7ccc(Oc8cc(F)c(OCCCl)c(C#N)c8)cc7)ccc6n5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C49H35ClF2N8O8S2/c1-69(61,62)59-46-25-55-43-18-30(6-12-41(43)57-46)28-4-10-36(11-5-28)67-38-17-33(24-54)49(40(52)22-38)68-45-20-34(45)27-70(63,64)60-47-26-56-44-19-31(7-13-42(44)58-47)29-2-8-35(9-3-29)66-37-16-32(23-53)48(39(51)21-37)65-15-14-50/h2-13,16-19,21-22,25-26,34,45H,14-15,20,27H2,1H3,(H,57,59)(H,58,60)
InChIKeyIXBRUGXWETYWLN-UHFFFAOYSA-N
XLogP9.71
TPSA228.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.45
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide with MolForge

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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]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide?
The IUPAC name of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide (CID 169251913) is N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5CS(=O)(=O)Nc5cnc6cc(-c7ccc(Oc8cc(F)c(OCCCl)c(C#N)c8)cc7)ccc6n5)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]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide?
The InChIKey is IXBRUGXWETYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35ClF2N8O8S2/c1-69(61,62)59-46-25-55-43-18-30(6-12-41(43)57-46)28-4-10-36(11-5-28)67-38-17-33(24-54)49(40(52)22-38)68-45-20-34(45)27-70(63,64)60-47-26-56-44-19-31(7-13-42(44)58-47)29-2-8-35(9-3-29)66-37-16-32(23-53)48(39(51)21-37)65-15-14-50/h2-13,16-19,21-22,25-26,34,45H,14-15,20,27H2,1H3,(H,57,59)(H,58,60).
What are the key properties of N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide?
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide has a molecular weight of 1001.45 g/mol, XLogP of 9.71, 17 rotatable bonds, 2 hydrogen bond donors, and 14 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]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide is sourced from PubChem (CID 169251913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).