2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide

C31H31ClFN3O4S — CID 168817354

About 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide

2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide (PubChem CID 168817354) has the molecular formula C31H31ClFN3O4S and a molecular weight of 596.12 g/mol. Its IUPAC name is 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide
• PubChem CID: 168817354
• Molecular Formula: C31H31ClFN3O4S
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.17
• IUPAC Name: 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide
• SMILES: [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(CC2CCCS2(=O)=O)c1
• InChI: InChI=1S/C31H31ClFN3O4S/c1-31(26-9-8-22(32)17-27(26)33)39-29-7-3-6-25(30(29)40-31)20-10-12-36(13-11-20)19-28-21(15-23(34-2)18-35-28)16-24-5-4-14-41(24,37)38/h3,6-9,15,17-18,20,24H,4-5,10-14,16,19H2,1H3
• InChIKey: HARSLMGXPVLDRX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 73.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide?

The IUPAC name of 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide (CID 168817354) is 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide.

What is the SMILES notation for 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide?

The canonical SMILES for 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide is [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(CC2CCCS2(=O)=O)c1.

What is the InChIKey of 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide?

The InChIKey is HARSLMGXPVLDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O4S/c1-31(26-9-8-22(32)17-27(26)33)39-29-7-3-6-25(30(29)40-31)20-10-12-36(13-11-20)19-28-21(15-23(34-2)18-35-28)16-24-5-4-14-41(24,37)38/h3,6-9,15,17-18,20,24H,4-5,10-14,16,19H2,1H3.

What are the key properties of 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide?

2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide has a molecular weight of 596.12 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-pyridinyl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 168817354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).