2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile

C13H18N2O2S — CID 116955743

IUPAC2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
SMILESCNC(c1ccc(S(C)(=O)=O)cc1)C(C)(C)C#N
InChIInChI=1S/C13H18N2O2S/c1-13(2,9-14)12(15-3)10-5-7-11(8-6-10)18(4,16)17/h5-8,12,15H,1-4H3
InChIKeyYFWPBSQILWCGBU-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.90
Rot. Bonds4

About 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile

2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile (PubChem CID 116955743) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
PubChem CID116955743
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile
SMILESCNC(c1ccc(S(C)(=O)=O)cc1)C(C)(C)C#N
InChIInChI=1S/C13H18N2O2S/c1-13(2,9-14)12(15-3)10-5-7-11(8-6-10)18(4,16)17/h5-8,12,15H,1-4H3
InChIKeyYFWPBSQILWCGBU-UHFFFAOYSA-N
XLogP1.90
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile
CID 116955745
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
4-methoxy-N,2-dimethyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 105044402
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
N-methyl-2-(methylamino)-2-(4-methylsulfonylphenyl)acetamide
CID 82482633
3-bromo-2-(4-methylsulfonylphenyl)propanenitrile
CID 63216422
3-(methylamino)-3-(4-methylsulfonylphenyl)propane-1-thiol
CID 116831435
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 43480214
3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
CID 94814048

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile (CID 116955743) is 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile is CNC(c1ccc(S(C)(=O)=O)cc1)C(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile?
The InChIKey is YFWPBSQILWCGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,9-14)12(15-3)10-5-7-11(8-6-10)18(4,16)17/h5-8,12,15H,1-4H3.
What are the key properties of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile?
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile has a molecular weight of 266.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 116955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).