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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Related Compounds

4,4'-[(3-{[(4-Fluorophenyl)sulfonyl]amino}pyridine-2,6-Diyl)bis(Oxy)]dibenzenecarboximidamide
CID 49820499
4,4'-[{3-[(Naphthalen-2-Ylsulfonyl)amino]pyridine-2,6-Diyl}bis(Oxy)]dibenzenecarboximidamide
CID 49820500
N-[2,6-Bis-(3-carbamimidoyl-phenoxy)-pyridin-3-yl]-acetamide
CID 10501400
2,6-di[3-amino-N-methyl carboxamide-(imino)methylphenoxy]-3-pyridinamine
CID 10574097
2-{3-[2,6-Bis-(3-carbamimidoyl-phenoxy)-pyridin-3-yl]-ureido}-acetamide
CID 10576002
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
2,6-Di[3-amino-phenyl carboxamide-(imino)methylphenoxy]-3-pyridinamine
CID 10838473
3-[6-(3-Amino-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-benzamidine
CID 11014107
3-[3,5-Difluoro-6-(3-methanesulfonylamino-phenoxy)-4-methyl-pyridin-2-yloxy]-benzamidine
CID 11059381

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).