2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide

C30H37N3O3S — CID 42751667

About 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide (PubChem CID 42751667) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
• PubChem CID: 42751667
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCC(C)C)c2)cc1
• InChI: InChI=1S/C30H37N3O3S/c1-22(2)21-31-30(34)28-20-26(32-37(35,36)27-12-9-23(3)10-13-27)11-14-29(28)33-17-15-25(16-18-33)19-24-7-5-4-6-8-24/h4-14,20,22,25,32H,15-19,21H2,1-3H3,(H,31,34)
• InChIKey: OSGPETGYFMNXHB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide (CID 42751667) is 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCC(C)C)c2)cc1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?

The InChIKey is OSGPETGYFMNXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-22(2)21-31-30(34)28-20-26(32-37(35,36)27-12-9-23(3)10-13-27)11-14-29(28)33-17-15-25(16-18-33)19-24-7-5-4-6-8-24/h4-14,20,22,25,32H,15-19,21H2,1-3H3,(H,31,34).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 519.71 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42751667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).