2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid

C20H24Cl2F3N5O6S — CID 68942250

About 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid

2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid (PubChem CID 68942250) has the molecular formula C20H24Cl2F3N5O6S and a molecular weight of 590.41 g/mol. Its IUPAC name is 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid.

Molecular Properties

• Compound Name: 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid
• PubChem CID: 68942250
• Molecular Formula: C20H24Cl2F3N5O6S
• Molecular Weight: 590.41 g/mol
• Exact Mass: 589.08
• IUPAC Name: 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid
• SMILES: CN1CCN(NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)CC1.O=C(O)CC(F)(F)F
• InChI: InChI=1S/C17H21Cl2N5O4S.C3H3F3O2/c1-22-7-9-23(10-8-22)21-15(25)11-13-17(26)20-5-6-24(13)29(27,28)14-4-2-3-12(18)16(14)19;4-3(5,6)1-2(7)8/h2-6,13H,7-11H2,1H3,(H,20,26)(H,21,25);1H2,(H,7,8)/t13-;/m1./s1
• InChIKey: OYQVJHFLZSZZHC-BTQNPOSSSA-N
• XLogP: 1.65
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.41
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid?

The IUPAC name of 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid (CID 68942250) is 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid.

What is the SMILES notation for 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid?

The canonical SMILES for 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid is CN1CCN(NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)CC1.O=C(O)CC(F)(F)F.

What is the InChIKey of 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid?

The InChIKey is OYQVJHFLZSZZHC-BTQNPOSSSA-N. The full InChI is InChI=1S/C17H21Cl2N5O4S.C3H3F3O2/c1-22-7-9-23(10-8-22)21-15(25)11-13-17(26)20-5-6-24(13)29(27,28)14-4-2-3-12(18)16(14)19;4-3(5,6)1-2(7)8/h2-6,13H,7-11H2,1H3,(H,20,26)(H,21,25);1H2,(H,7,8)/t13-;/m1./s1.

What are the key properties of 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid?

2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid has a molecular weight of 590.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 68942250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).