cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

C25H28Cl2FN2O4S- — CID 169426454

About cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 169426454) has the molecular formula C25H28Cl2FN2O4S- and a molecular weight of 542.48 g/mol. Its IUPAC name is cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
• PubChem CID: 169426454
• Molecular Formula: C25H28Cl2FN2O4S-
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.11
• IUPAC Name: cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F.O=S([O-])C1CC1
• InChI: InChI=1S/C22H23Cl2FN2O2.C3H6O2S/c23-15-3-4-21(19(24)10-15)29-16-5-7-27(8-6-16)12-14-9-20(25)18(22(26)28)11-17(14)13-1-2-13;4-6(5)3-1-2-3/h3-4,9-11,13,16H,1-2,5-8,12H2,(H2,26,28);3H,1-2H2,(H,4,5)/p-1
• InChIKey: DRZCIMODIGLKJG-UHFFFAOYSA-M
• XLogP: 5.18
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?

The IUPAC name of cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (CID 169426454) is cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.

What is the SMILES notation for cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?

The canonical SMILES for cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F.O=S([O-])C1CC1.

What is the InChIKey of cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?

The InChIKey is DRZCIMODIGLKJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23Cl2FN2O2.C3H6O2S/c23-15-3-4-21(19(24)10-15)29-16-5-7-27(8-6-16)12-14-9-20(25)18(22(26)28)11-17(14)13-1-2-13;4-6(5)3-1-2-3/h3-4,9-11,13,16H,1-2,5-8,12H2,(H2,26,28);3H,1-2H2,(H,4,5)/p-1.

What are the key properties of cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?

cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 542.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanesulfinate;5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 169426454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).