N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide

C28H37Cl2N3O5S — CID 46108254

About N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide

N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide (PubChem CID 46108254) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
• PubChem CID: 46108254
• Molecular Formula: C28H37Cl2N3O5S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
• SMILES: CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)C(Cl)c2ccccc2)CC1
• InChI: InChI=1S/C28H37Cl2N3O5S/c1-3-19-39(36,37)32(17-18-38-2)21-26(34)33(20-22-9-11-24(29)12-10-22)25-13-15-31(16-14-25)28(35)27(30)23-7-5-4-6-8-23/h4-12,25,27H,3,13-21H2,1-2H3
• InChIKey: VLOSUQLQMSXPBH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide?

The IUPAC name of N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide (CID 46108254) is N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide.

What is the SMILES notation for N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide?

The canonical SMILES for N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide is CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)C(Cl)c2ccccc2)CC1.

What is the InChIKey of N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide?

The InChIKey is VLOSUQLQMSXPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O5S/c1-3-19-39(36,37)32(17-18-38-2)21-26(34)33(20-22-9-11-24(29)12-10-22)25-13-15-31(16-14-25)28(35)27(30)23-7-5-4-6-8-23/h4-12,25,27H,3,13-21H2,1-2H3.

What are the key properties of N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide?

N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide has a molecular weight of 598.59 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide is sourced from PubChem (CID 46108254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).