5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile

C13H15Cl2NO2S — CID 65263232

IUPAC5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO2S/c1-13(2,9-16)6-3-7-19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyMRWXEUBMYWZLFL-UHFFFAOYSA-N
MW320.24 g/mol
LogP4.10
Rot. Bonds5

About 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile

5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile (PubChem CID 65263232) has the molecular formula C13H15Cl2NO2S and a molecular weight of 320.24 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
PubChem CID65263232
Molecular FormulaC13H15Cl2NO2S
Molecular Weight320.24 g/mol
Exact Mass319.02
IUPAC Name5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO2S/c1-13(2,9-16)6-3-7-19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3
InChIKeyMRWXEUBMYWZLFL-UHFFFAOYSA-N
XLogP4.10
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714649
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
CID 64641245
6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
6-(2-bromophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714646
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile (CID 65263232) is 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile?
The InChIKey is MRWXEUBMYWZLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2S/c1-13(2,9-16)6-3-7-19(17,18)12-8-10(14)4-5-11(12)15/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile?
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile has a molecular weight of 320.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65263232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).