[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite

C24H27Cl2N2O6S- — CID 175279149

About [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite

[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite (PubChem CID 175279149) has the molecular formula C24H27Cl2N2O6S- and a molecular weight of 542.46 g/mol. Its IUPAC name is [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite.

Molecular Properties

• Compound Name: [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
• PubChem CID: 175279149
• Molecular Formula: C24H27Cl2N2O6S-
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite
• SMILES: CCC(CN(C)OS(=O)[O-])N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H28Cl2N2O6S/c1-3-20(14-27(2)34-35(32)33)28-23(15-7-9-18(25)10-8-15)21(16-5-4-6-19(26)11-16)12-17(24(28)31)13-22(29)30/h4-11,17,20-21,23H,3,12-14H2,1-2H3,(H,29,30)(H,32,33)/p-1
• InChIKey: NBSPPGTZIRKWGF-UHFFFAOYSA-M
• XLogP: 4.58
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite?

The IUPAC name of [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite (CID 175279149) is [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite.

What is the SMILES notation for [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite?

The canonical SMILES for [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite is CCC(CN(C)OS(=O)[O-])N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite?

The InChIKey is NBSPPGTZIRKWGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28Cl2N2O6S/c1-3-20(14-27(2)34-35(32)33)28-23(15-7-9-18(25)10-8-15)21(16-5-4-6-19(26)11-16)12-17(24(28)31)13-22(29)30/h4-11,17,20-21,23H,3,12-14H2,1-2H3,(H,29,30)(H,32,33)/p-1.

What are the key properties of [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite?

[2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite has a molecular weight of 542.46 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(carboxymethyl)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butyl-methylamino] sulfite is sourced from PubChem (CID 175279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).