N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

C26H19F3N4O4S — CID 170396849

IUPACN-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1
InChIInChI=1S/C26H19F3N4O4S/c1-38(34,35)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19H,7-8H2,1H3,(H,32,33)
InChIKeyAUYJARPBWXKUQL-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.89
Rot. Bonds7

About N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide

N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170396849) has the molecular formula C26H19F3N4O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170396849
Molecular FormulaC26H19F3N4O4S
Molecular Weight540.52 g/mol
Exact Mass540.11
IUPAC NameN-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1
InChIInChI=1S/C26H19F3N4O4S/c1-38(34,35)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19H,7-8H2,1H3,(H,32,33)
InChIKeyAUYJARPBWXKUQL-UHFFFAOYSA-N
XLogP5.89
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.89
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-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170396849) is N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is AUYJARPBWXKUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4S/c1-38(34,35)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19H,7-8H2,1H3,(H,32,33).
What are the key properties of N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 540.52 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).