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

C21H20Cl2N6O3S — CID 156577892

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 Name: 2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
• PubChem CID: 156577892
• Molecular Formula: C21H20Cl2N6O3S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.07
• IUPAC Name: 2-[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
• InChI: 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-
• InChIKey: YCYBOXKLGXIKPS-QQTULTPQSA-N
• XLogP: 4.55
• TPSA: 154.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).