2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile

C18H14Cl2N2O2S — CID 86735539

IUPAC2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
SMILESN#CC(Cl)Cc1ccccc1S(=O)(=O)c1ccccc1CC(Cl)C#N
InChIInChI=1S/C18H14Cl2N2O2S/c19-15(11-21)9-13-5-1-3-7-17(13)25(23,24)18-8-4-2-6-14(18)10-16(20)12-22/h1-8,15-16H,9-10H2
InChIKeyAPLQBRPUIVMWIV-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.87
Rot. Bonds6

About 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile

2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile (PubChem CID 86735539) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile.

Molecular Properties

Compound Name2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
PubChem CID86735539
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
SMILESN#CC(Cl)Cc1ccccc1S(=O)(=O)c1ccccc1CC(Cl)C#N
InChIInChI=1S/C18H14Cl2N2O2S/c19-15(11-21)9-13-5-1-3-7-17(13)25(23,24)18-8-4-2-6-14(18)10-16(20)12-22/h1-8,15-16H,9-10H2
InChIKeyAPLQBRPUIVMWIV-UHFFFAOYSA-N
XLogP3.87
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
CID 159461386
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
1-(2,2-dimethoxyethyl)-2-[2-(2,2-dimethoxyethyl)phenyl]sulfonylbenzene
CID 139670651
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919
2-(2-cyanophenyl)sulfonylbenzonitrile
CID 18934243
2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
CID 82054462
2-[[2-(2,2-dicyanoethyl)phenyl]methyl]propanedinitrile
CID 102329696
2-(2-chloro-2-phenylethyl)-N-methylbenzenesulfonamide
CID 63205435
(2S)-3-(2-bromo-4-methylphenyl)-2-chloropropanenitrile
CID 93195030
1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
CID 55189792
2-(2-chloropentyl)-N-propan-2-ylbenzenesulfonamide
CID 63202897
2-(2-chloro-2-phenylethyl)-N-ethylbenzenesulfonamide
CID 63205325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The IUPAC name of 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile (CID 86735539) is 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile.
What is the SMILES notation for 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The canonical SMILES for 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile is N#CC(Cl)Cc1ccccc1S(=O)(=O)c1ccccc1CC(Cl)C#N.
What is the InChIKey of 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
The InChIKey is APLQBRPUIVMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c19-15(11-21)9-13-5-1-3-7-17(13)25(23,24)18-8-4-2-6-14(18)10-16(20)12-22/h1-8,15-16H,9-10H2.
What are the key properties of 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile?
2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile has a molecular weight of 393.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile is sourced from PubChem (CID 86735539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).