2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide

C21H20Cl2N6O3S — CID 156577892

IUPAC2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)/C(=N\[H])c2cc(OC(C)c3c(Cl)cncc3Cl)ccc2N)cn1
InChIInChI=1S/C21H20Cl2N6O3S/c1-11(19-15(22)9-27-10-16(19)23)32-13-4-5-17(24)14(7-13)20(25)21(30)29-12-3-6-18(28-8-12)33(2,26)31/h3-11,25-26H,24H2,1-2H3,(H,29,30)/b25-20-
InChIKeyYCYBOXKLGXIKPS-QQTULTPQSA-N
MW507.40 g/mol
LogP4.55
Rot. Bonds7

About 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide

2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide (PubChem CID 156577892) has the molecular formula C21H20Cl2N6O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
PubChem CID156577892
Molecular FormulaC21H20Cl2N6O3S
Molecular Weight507.40 g/mol
Exact Mass506.07
IUPAC Name2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)/C(=N\[H])c2cc(OC(C)c3c(Cl)cncc3Cl)ccc2N)cn1
InChIInChI=1S/C21H20Cl2N6O3S/c1-11(19-15(22)9-27-10-16(19)23)32-13-4-5-17(24)14(7-13)20(25)21(30)29-12-3-6-18(28-8-12)33(2,26)31/h3-11,25-26H,24H2,1-2H3,(H,29,30)/b25-20-
InChIKeyYCYBOXKLGXIKPS-QQTULTPQSA-N
XLogP4.55
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide (CID 156577892) is 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide is [H]N=S(C)(=O)c1ccc(NC(=O)/C(=N\[H])c2cc(OC(C)c3c(Cl)cncc3Cl)ccc2N)cn1.
What is the InChIKey of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide?
The InChIKey is YCYBOXKLGXIKPS-QQTULTPQSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3S/c1-11(19-15(22)9-27-10-16(19)23)32-13-4-5-17(24)14(7-13)20(25)21(30)29-12-3-6-18(28-8-12)33(2,26)31/h3-11,25-26H,24H2,1-2H3,(H,29,30)/b25-20-.
What are the key properties of 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide?
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide has a molecular weight of 507.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 156577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).