3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide

C26H32N2O7S — CID 58195095

About 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide

3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide (PubChem CID 58195095) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide
• PubChem CID: 58195095
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide
• SMILES: COCCS(=O)(=O)Cc1ccc(NC(=O)c2cc(N3CCC(=O)CC3=O)cc(C(C)(C)C)c2O)cc1
• InChI: InChI=1S/C26H32N2O7S/c1-26(2,3)22-14-19(28-10-9-20(29)15-23(28)30)13-21(24(22)31)25(32)27-18-7-5-17(6-8-18)16-36(33,34)12-11-35-4/h5-8,13-14,31H,9-12,15-16H2,1-4H3,(H,27,32)
• InChIKey: KKZWGPAXCSZXOR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide?

The IUPAC name of 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide (CID 58195095) is 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide?

The canonical SMILES for 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide is COCCS(=O)(=O)Cc1ccc(NC(=O)c2cc(N3CCC(=O)CC3=O)cc(C(C)(C)C)c2O)cc1.

What is the InChIKey of 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide?

The InChIKey is KKZWGPAXCSZXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-26(2,3)22-14-19(28-10-9-20(29)15-23(28)30)13-21(24(22)31)25(32)27-18-7-5-17(6-8-18)16-36(33,34)12-11-35-4/h5-8,13-14,31H,9-12,15-16H2,1-4H3,(H,27,32).

What are the key properties of 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide?

3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide is sourced from PubChem (CID 58195095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).