3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide

C20H20N6O4S — CID 10646757

IUPAC3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NS(C)(=O)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H20N6O4S/c1-31(27,28)26-16-8-9-17(29-14-6-2-4-12(10-14)18(21)22)25-20(16)30-15-7-3-5-13(11-15)19(23)24/h2-11,26H,1H3,(H3,21,22)(H3,23,24)
InChIKeyNQWZOZMPXIGWDF-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.61
Rot. Bonds8

About 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide

3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10646757) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10646757
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NS(C)(=O)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C20H20N6O4S/c1-31(27,28)26-16-8-9-17(29-14-6-2-4-12(10-14)18(21)22)25-20(16)30-15-7-3-5-13(11-15)19(23)24/h2-11,26H,1H3,(H3,21,22)(H3,23,24)
InChIKeyNQWZOZMPXIGWDF-UHFFFAOYSA-N
XLogP2.61
TPSA177.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide (CID 10646757) is 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2ccc(NS(C)(=O)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is NQWZOZMPXIGWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-31(27,28)26-16-8-9-17(29-14-6-2-4-12(10-14)18(21)22)25-20(16)30-15-7-3-5-13(11-15)19(23)24/h2-11,26H,1H3,(H3,21,22)(H3,23,24).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 440.49 g/mol, XLogP of 2.61, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-5-(methanesulfonamido)-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10646757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).