3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C23H26Cl2N2O4S — CID 166044835

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC2CN(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H26Cl2N2O4S/c1-23(2,19-10-17(12-26)22(21(25)11-19)30-9-8-24)18-4-6-20(7-5-18)31-15-16-13-27(14-16)32(3,28)29/h4-7,10-11,16H,8-9,13-15H2,1-3H3
InChIKeyHEQPEVBGNBVUQP-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.43
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166044835) has the molecular formula C23H26Cl2N2O4S and a molecular weight of 497.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166044835
Molecular FormulaC23H26Cl2N2O4S
Molecular Weight497.44 g/mol
Exact Mass496.10
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCC2CN(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H26Cl2N2O4S/c1-23(2,19-10-17(12-26)22(21(25)11-19)30-9-8-24)18-4-6-20(7-5-18)31-15-16-13-27(14-16)32(3,28)29/h4-7,10-11,16H,8-9,13-15H2,1-3H3
InChIKeyHEQPEVBGNBVUQP-UHFFFAOYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 166044835) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCC2CN(S(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is HEQPEVBGNBVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4S/c1-23(2,19-10-17(12-26)22(21(25)11-19)30-9-8-24)18-4-6-20(7-5-18)31-15-16-13-27(14-16)32(3,28)29/h4-7,10-11,16H,8-9,13-15H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 497.44 g/mol, XLogP of 4.43, 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-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166044835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).