lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide

C29H32Cl2LiN3O3S-2 — CID 169251896

About lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide

lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide (PubChem CID 169251896) has the molecular formula C29H32Cl2LiN3O3S-2 and a molecular weight of 580.51 g/mol. Its IUPAC name is lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide.

Molecular Properties

• Compound Name: lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide
• PubChem CID: 169251896
• Molecular Formula: C29H32Cl2LiN3O3S-2
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.17
• IUPAC Name: lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide
• SMILES: CC(C)(c1ccc(-c2cc[c-]nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.[CH2-]CCC([CH2-])NS(C)(=O)=O.[Li+]
• InChI: InChI=1S/C23H19Cl2N2O.C6H13NO2S.Li/c1-23(2,19-7-5-16(6-8-19)17-4-3-10-27-15-17)20-12-18(14-26)22(21(25)13-20)28-11-9-24;1-4-5-6(2)7-10(3,8)9;/h3-8,12-13,15H,9,11H2,1-2H3;6-7H,1-2,4-5H2,3H3;/q-1;-2;+1
• InChIKey: OLFWNUXOKWAVHU-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide?

The IUPAC name of lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide (CID 169251896) is lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide.

What is the SMILES notation for lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide?

The canonical SMILES for lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide is CC(C)(c1ccc(-c2cc[c-]nc2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.[CH2-]CCC([CH2-])NS(C)(=O)=O.[Li+].

What is the InChIKey of lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide?

The InChIKey is OLFWNUXOKWAVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N2O.C6H13NO2S.Li/c1-23(2,19-7-5-16(6-8-19)17-4-3-10-27-15-17)20-12-18(14-26)22(21(25)13-20)28-11-9-24;1-4-5-6(2)7-10(3,8)9;/h3-8,12-13,15H,9,11H2,1-2H3;6-7H,1-2,4-5H2,3H3;/q-1;-2;+1.

What are the key properties of lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide?

lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide has a molecular weight of 580.51 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2H-pyridin-2-id-5-yl)phenyl]propan-2-yl]benzonitrile;N-pentan-2-ylmethanesulfonamide is sourced from PubChem (CID 169251896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).