3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C25H28Cl2N2O4S — CID 166044592

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC23CC(C2)N(S(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H28Cl2N2O4S/c1-24(2,19-10-17(14-28)23(22(27)11-19)32-9-8-26)18-4-6-21(7-5-18)33-16-25-12-20(13-25)29(15-25)34(3,30)31/h4-7,10-11,20H,8-9,12-13,15-16H2,1-3H3
InChIKeyNMTSKKRMJFGAMG-UHFFFAOYSA-N
MW523.48 g/mol
LogP4.96
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166044592) has the molecular formula C25H28Cl2N2O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166044592
Molecular FormulaC25H28Cl2N2O4S
Molecular Weight523.48 g/mol
Exact Mass522.11
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC23CC(C2)N(S(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H28Cl2N2O4S/c1-24(2,19-10-17(14-28)23(22(27)11-19)32-9-8-26)18-4-6-21(7-5-18)33-16-25-12-20(13-25)29(15-25)34(3,30)31/h4-7,10-11,20H,8-9,12-13,15-16H2,1-3H3
InChIKeyNMTSKKRMJFGAMG-UHFFFAOYSA-N
XLogP4.96
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 166044592) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-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[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCC23CC(C2)N(S(C)(=O)=O)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[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is NMTSKKRMJFGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4S/c1-24(2,19-10-17(14-28)23(22(27)11-19)32-9-8-26)18-4-6-21(7-5-18)33-16-25-12-20(13-25)29(15-25)34(3,30)31/h4-7,10-11,20H,8-9,12-13,15-16H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 523.48 g/mol, XLogP of 4.96, 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[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).