2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C26H30Cl2N2O5S — CID 67999048

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999048) has the molecular formula C26H30Cl2N2O5S and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999048
• Molecular Formula: C26H30Cl2N2O5S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 552.13
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CNS(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30Cl2N2O5S/c1-26(14-23(31)32)13-21(18-4-3-5-20(28)12-18)24(17-8-10-19(27)11-9-17)30(25(26)33)22(16-6-7-16)15-36(34,35)29-2/h3-5,8-12,16,21-22,24,29H,6-7,13-15H2,1-2H3,(H,31,32)
• InChIKey: TUDCVMKUXPXOII-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999048) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CNS(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is TUDCVMKUXPXOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O5S/c1-26(14-23(31)32)13-21(18-4-3-5-20(28)12-18)24(17-8-10-19(27)11-9-17)30(25(26)33)22(16-6-7-16)15-36(34,35)29-2/h3-5,8-12,16,21-22,24,29H,6-7,13-15H2,1-2H3,(H,31,32).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 553.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).