3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile

C13H18N2O2S — CID 116955174

IUPAC3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile
SMILESCNC(CC#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)18(16,17)12-6-4-11(5-7-12)13(15-3)8-9-14/h4-7,10,13,15H,8H2,1-3H3
InChIKeyMINNYGYAJJQJMH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.04
Rot. Bonds5

About 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile

3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile (PubChem CID 116955174) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile
PubChem CID116955174
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile
SMILESCNC(CC#N)c1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)18(16,17)12-6-4-11(5-7-12)13(15-3)8-9-14/h4-7,10,13,15H,8H2,1-3H3
InChIKeyMINNYGYAJJQJMH-UHFFFAOYSA-N
XLogP2.04
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
2-cyano-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 115172909
3-(4-propan-2-ylsulfonylphenyl)butyl thiocyanate
CID 112717744
3-(methylamino)-3-naphthalen-2-ylpropanenitrile
CID 116955229
2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
N-methyl-N'-(4-propan-2-ylsulfonylphenyl)ethane-1,2-diamine
CID 115195756
4-oxo-4-(4-propan-2-ylsulfonylphenyl)butanenitrile
CID 116862111
2-methyl-1-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82499664
1-(4-chlorobutan-2-yl)-4-propan-2-ylsulfonylbenzene
CID 112717748
2-(methylamino)-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 96678961
2-(4-propan-2-ylsulfonylphenyl)prop-2-enenitrile
CID 116843134
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile?
The IUPAC name of 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile (CID 116955174) is 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile?
The canonical SMILES for 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile is CNC(CC#N)c1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile?
The InChIKey is MINNYGYAJJQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(2)18(16,17)12-6-4-11(5-7-12)13(15-3)8-9-14/h4-7,10,13,15H,8H2,1-3H3.
What are the key properties of 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile?
3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile has a molecular weight of 266.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(4-propan-2-ylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 116955174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).