N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide

C₂₃H₂₇N₄O₅PS — CID 159066213

About N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide

N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 159066213) has the molecular formula C₂₃H₂₇N₄O₅PS and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
• PubChem CID: 159066213
• Molecular Formula: C₂₃H₂₇N₄O₅PS
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.14
• IUPAC Name: N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
• SMILES: CCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2NC)cc1)OC
• InChI: InChI=1S/C23H27N4O5PS/c1-5-33(29,32-4)15-34(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24-3)25-14-20(27-21)17-8-6-16(2)7-9-17/h6-14H,5,15H2,1-4H3,(H,24,25)(H,26,28)
• InChIKey: SHCDZIBAXHIMKV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?

The IUPAC name of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 159066213) is N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide is CCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2NC)cc1)OC.

What is the InChIKey of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?

The InChIKey is SHCDZIBAXHIMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O5PS/c1-5-33(29,32-4)15-34(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24-3)25-14-20(27-21)17-8-6-16(2)7-9-17/h6-14H,5,15H2,1-4H3,(H,24,25)(H,26,28).

What are the key properties of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?

N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159066213 — identifiers, structure, computed properties (public domain)

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