2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile

C13H17NO4S2 — CID 65262937

IUPAC2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S2/c1-13(2,10-14)8-9-20(17,18)12-6-4-11(5-7-12)19(3,15)16/h4-7H,8-9H2,1-3H3
InChIKeyLKDNZKNUVPOBHI-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.80
Rot. Bonds5

About 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile

2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile (PubChem CID 65262937) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
PubChem CID65262937
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
SMILESCC(C)(C#N)CCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17NO4S2/c1-13(2,10-14)8-9-20(17,18)12-6-4-11(5-7-12)19(3,15)16/h4-7H,8-9H2,1-3H3
InChIKeyLKDNZKNUVPOBHI-UHFFFAOYSA-N
XLogP1.80
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfinylhexanenitrile
CID 106714711
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
6-(3,4-difluorophenyl)sulfonyl-2,2-dimethylhexanenitrile
CID 106714649
4-ethylsulfonyl-2,2-dimethylbutanenitrile
CID 65263436
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
N-methyl-2-(4-methylsulfonylphenyl)sulfonylethanamine
CID 64675325
4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
CID 116955743
4-(2-aminoethylsulfonyl)-2,2-dimethylbutanenitrile
CID 81174211

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile?
The IUPAC name of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile (CID 65262937) is 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile is CC(C)(C#N)CCS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile?
The InChIKey is LKDNZKNUVPOBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-13(2,10-14)8-9-20(17,18)12-6-4-11(5-7-12)19(3,15)16/h4-7H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile?
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile has a molecular weight of 315.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 65262937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).