2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid

C33H41Cl2NO5S — CID 174696851

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 174696851) has the molecular formula C33H41Cl2NO5S and a molecular weight of 634.67 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 174696851
• Molecular Formula: C33H41Cl2NO5S
• Molecular Weight: 634.67 g/mol
• Exact Mass: 633.21
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: C=CC(CCCC)S(=O)(=O)C1CC1C(C)N1C(=O)C(CC)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H41Cl2NO5S/c1-5-8-12-26(6-2)42(40,41)29-18-27(29)21(4)36-31(22-13-15-24(34)16-14-22)28(23-10-9-11-25(35)17-23)19-33(7-3,32(36)39)20-30(37)38/h6,9-11,13-17,21,26-29,31H,2,5,7-8,12,18-20H2,1,3-4H3,(H,37,38)
• InChIKey: PZQYHIOJWMFQIQ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid (CID 174696851) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid is C=CC(CCCC)S(=O)(=O)C1CC1C(C)N1C(=O)C(CC)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is PZQYHIOJWMFQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2NO5S/c1-5-8-12-26(6-2)42(40,41)29-18-27(29)21(4)36-31(22-13-15-24(34)16-14-22)28(23-10-9-11-25(35)17-23)19-33(7-3,32(36)39)20-30(37)38/h6,9-11,13-17,21,26-29,31H,2,5,7-8,12,18-20H2,1,3-4H3,(H,37,38).

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

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 634.67 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-[1-(2-hept-1-en-3-ylsulfonylcyclopropyl)ethyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 174696851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).