3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C26H30Cl2N2O4S — CID 166044594

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166044594) has the molecular formula C26H30Cl2N2O4S and a molecular weight of 537.51 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 166044594
• Molecular Formula: C26H30Cl2N2O4S
• Molecular Weight: 537.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCC23CCN(S(C)(=O)=O)C(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C26H30Cl2N2O4S/c1-25(2,20-12-18(16-29)24(23(28)13-20)33-11-9-27)19-4-6-22(7-5-19)34-17-26-8-10-30(35(3,31)32)21(14-26)15-26/h4-7,12-13,21H,8-11,14-15,17H2,1-3H3
• InChIKey: TUTXNAIVXZFDMZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
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 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 166044594) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCC23CCN(S(C)(=O)=O)C(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is TUTXNAIVXZFDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-25(2,20-12-18(16-29)24(23(28)13-20)33-11-9-27)19-4-6-22(7-5-19)34-17-26-8-10-30(35(3,31)32)21(14-26)15-26/h4-7,12-13,21H,8-11,14-15,17H2,1-3H3.

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 537.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).