3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

C20H18F2N4O4S — CID 11059381

IUPAC3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(NS(C)(=O)=O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N4O4S/c1-11-16(21)19(29-14-7-3-5-12(9-14)18(23)24)25-20(17(11)22)30-15-8-4-6-13(10-15)26-31(2,27)28/h3-10,26H,1-2H3,(H3,23,24)
InChIKeyMNFKOURSJFRDBM-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.91
Rot. Bonds7

About 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 11059381) has the molecular formula C20H18F2N4O4S and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID11059381
Molecular FormulaC20H18F2N4O4S
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(NS(C)(=O)=O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C20H18F2N4O4S/c1-11-16(21)19(29-14-7-3-5-12(9-14)18(23)24)25-20(17(11)22)30-15-8-4-6-13(10-15)26-31(2,27)28/h3-10,26H,1-2H3,(H3,23,24)
InChIKeyMNFKOURSJFRDBM-UHFFFAOYSA-N
XLogP3.91
TPSA127.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (CID 11059381) is 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(NS(C)(=O)=O)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is MNFKOURSJFRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S/c1-11-16(21)19(29-14-7-3-5-12(9-14)18(23)24)25-20(17(11)22)30-15-8-4-6-13(10-15)26-31(2,27)28/h3-10,26H,1-2H3,(H3,23,24).
What are the key properties of 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 448.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-6-[3-(methanesulfonamido)phenoxy]-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 11059381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).