N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide

C25H29Cl2F2N3O3S — CID 170396732

About N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide

N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide (PubChem CID 170396732) has the molecular formula C25H29Cl2F2N3O3S and a molecular weight of 560.49 g/mol. Its IUPAC name is N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide
• PubChem CID: 170396732
• Molecular Formula: C25H29Cl2F2N3O3S
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(CN2CC(NS(C)(=O)=O)CC(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H29Cl2F2N3O3S/c1-24(2,20-10-18(13-30)23(22(27)11-20)35-9-8-26)19-6-4-17(5-7-19)14-32-15-21(31-36(3,33)34)12-25(28,29)16-32/h4-7,10-11,21,31H,8-9,12,14-16H2,1-3H3
• InChIKey: IZLILZGTZCJJLE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide (CID 170396732) is N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide is CC(C)(c1ccc(CN2CC(NS(C)(=O)=O)CC(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide?

The InChIKey is IZLILZGTZCJJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F2N3O3S/c1-24(2,20-10-18(13-30)23(22(27)11-20)35-9-8-26)19-6-4-17(5-7-19)14-32-15-21(31-36(3,33)34)12-25(28,29)16-32/h4-7,10-11,21,31H,8-9,12,14-16H2,1-3H3.

What are the key properties of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide?

N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide has a molecular weight of 560.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 170396732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).