6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile

C18H14FN3O3S — CID 157040759

IUPAC6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile
SMILES[H]N=[S@@](C)(=O)c1ccc(Oc2c(C#N)cnc3cc(OC)c(F)cc23)cc1
InChIInChI=1S/C18H14FN3O3S/c1-24-17-8-16-14(7-15(17)19)18(11(9-20)10-22-16)25-12-3-5-13(6-4-12)26(2,21)23/h3-8,10,21H,1-2H3/t26-/m0/s1
InChIKeyHPJCMMKRMVNUDT-SANMLTNESA-N
MW371.39 g/mol
LogP4.08
Rot. Bonds4

About 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile

6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile (PubChem CID 157040759) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile
PubChem CID157040759
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile
SMILES[H]N=[S@@](C)(=O)c1ccc(Oc2c(C#N)cnc3cc(OC)c(F)cc23)cc1
InChIInChI=1S/C18H14FN3O3S/c1-24-17-8-16-14(7-15(17)19)18(11(9-20)10-22-16)25-12-3-5-13(6-4-12)26(2,21)23/h3-8,10,21H,1-2H3/t26-/m0/s1
InChIKeyHPJCMMKRMVNUDT-SANMLTNESA-N
XLogP4.08
TPSA96.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile (CID 157040759) is 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile is [H]N=[S@@](C)(=O)c1ccc(Oc2c(C#N)cnc3cc(OC)c(F)cc23)cc1.
What is the InChIKey of 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile?
The InChIKey is HPJCMMKRMVNUDT-SANMLTNESA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-24-17-8-16-14(7-15(17)19)18(11(9-20)10-22-16)25-12-3-5-13(6-4-12)26(2,21)23/h3-8,10,21H,1-2H3/t26-/m0/s1.
What are the key properties of 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile?
6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile has a molecular weight of 371.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methoxy-4-[4-(methylsulfonimidoyl)phenoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 157040759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).