3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline

C39H41N9O5S2 — CID 158212484

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline (PubChem CID 158212484) has the molecular formula C39H41N9O5S2 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline.

Molecular Properties

• Compound Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline
• PubChem CID: 158212484
• Molecular Formula: C39H41N9O5S2
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.27
• IUPAC Name: 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline
• SMILES: Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.[H]N=S(C)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C20H20N4O2S.C12H11N3O2.C7H10N2OS/c1-13-3-7-15(8-4-13)17-12-23-20(21)19(24-17)18(25)11-14-5-9-16(10-6-14)27(2,22)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(9,10)7-4-2-6(8)3-5-7/h3-10,12,22H,11H2,1-2H3,(H2,21,23);2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3
• InChIKey: GCFZVNAYXMJVIT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 265.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline?

The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline (CID 158212484) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline.

What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline?

The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline is Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.[H]N=S(C)(=O)c1ccc(N)cc1.

What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline?

The InChIKey is GCFZVNAYXMJVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.C12H11N3O2.C7H10N2OS/c1-13-3-7-15(8-4-13)17-12-23-20(21)19(24-17)18(25)11-14-5-9-16(10-6-14)27(2,22)26;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(9,10)7-4-2-6(8)3-5-7/h3-10,12,22H,11H2,1-2H3,(H2,21,23);2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3.

What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline?

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline has a molecular weight of 779.95 g/mol, XLogP of 6.53, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;4-(methylsulfonimidoyl)aniline is sourced from PubChem (CID 158212484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).