1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide

C28H28N8O6S — CID 174354937

About 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide

1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide (PubChem CID 174354937) has the molecular formula C28H28N8O6S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide
• PubChem CID: 174354937
• Molecular Formula: C28H28N8O6S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.19
• IUPAC Name: 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide
• SMILES: Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)C(C(N)=O)(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
• InChI: InChI=1S/C28H28N8O6S/c1-19-13-24(33-27(32-19)35-10-9-30-17-35)34-11-12-36(43(39,40)21-5-3-2-4-6-21)28(16-34,25(29)37)26(38)31-15-20-7-8-22-23(14-20)42-18-41-22/h2-10,13-14,17H,11-12,15-16,18H2,1H3,(H2,29,37)(H,31,38)
• InChIKey: TZYPTGZMSKLBKM-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide?

The IUPAC name of 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide (CID 174354937) is 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)C(C(N)=O)(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.

What is the InChIKey of 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide?

The InChIKey is TZYPTGZMSKLBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O6S/c1-19-13-24(33-27(32-19)35-10-9-30-17-35)34-11-12-36(43(39,40)21-5-3-2-4-6-21)28(16-34,25(29)37)26(38)31-15-20-7-8-22-23(14-20)42-18-41-22/h2-10,13-14,17H,11-12,15-16,18H2,1H3,(H2,29,37)(H,31,38).

What are the key properties of 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide?

1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide has a molecular weight of 604.65 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-N'-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2,2-dicarboxamide is sourced from PubChem (CID 174354937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).