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

C25H19FN4O4S — CID 170342506

IUPACN-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C25H19FN4O4S/c1-35(31,32)30-24-14-28-23-11-16(4-9-22(23)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30)
InChIKeyIFLDACGEBFKRTK-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.01
Rot. Bonds7

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

N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170342506) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170342506
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC NameN-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C25H19FN4O4S/c1-35(31,32)30-24-14-28-23-11-16(4-9-22(23)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30)
InChIKeyIFLDACGEBFKRTK-UHFFFAOYSA-N
XLogP5.01
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.01
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-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170342506) is N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(F)c(OC5CC5)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is IFLDACGEBFKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c1-35(31,32)30-24-14-28-23-11-16(4-9-22(23)29-24)15-2-5-18(6-3-15)33-20-10-17(13-27)25(21(26)12-20)34-19-7-8-19/h2-6,9-12,14,19H,7-8H2,1H3,(H,29,30).
What are the key properties of N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 490.52 g/mol, XLogP of 5.01, 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-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).