N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

C25H18ClF3N4O4S — CID 170352996

IUPACN-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCCC(F)(F)F)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C25H18ClF3N4O4S/c1-38(34,35)33-23-14-31-22-11-16(4-7-21(22)32-23)15-2-5-18(6-3-15)37-19-10-17(13-30)24(20(26)12-19)36-9-8-25(27,28)29/h2-7,10-12,14H,8-9H2,1H3,(H,32,33)
InChIKeyKJXHIINETGBUMB-UHFFFAOYSA-N
MW562.96 g/mol
LogP6.32
Rot. Bonds8

About N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170352996) has the molecular formula C25H18ClF3N4O4S and a molecular weight of 562.96 g/mol. Its IUPAC name is N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170352996
Molecular FormulaC25H18ClF3N4O4S
Molecular Weight562.96 g/mol
Exact Mass562.07
IUPAC NameN-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCCC(F)(F)F)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C25H18ClF3N4O4S/c1-38(34,35)33-23-14-31-22-11-16(4-7-21(22)32-23)15-2-5-18(6-3-15)37-19-10-17(13-30)24(20(26)12-19)36-9-8-25(27,28)29/h2-7,10-12,14H,8-9H2,1H3,(H,32,33)
InChIKeyKJXHIINETGBUMB-UHFFFAOYSA-N
XLogP6.32
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170352996) is N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCCC(F)(F)F)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is KJXHIINETGBUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O4S/c1-38(34,35)33-23-14-31-22-11-16(4-7-21(22)32-23)15-2-5-18(6-3-15)37-19-10-17(13-30)24(20(26)12-19)36-9-8-25(27,28)29/h2-7,10-12,14H,8-9H2,1H3,(H,32,33).
What are the key properties of N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 562.96 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).