2-amino-4-(3-methylsulfonylphenoxy)butanenitrile

C11H14N2O3S — CID 63029623

IUPAC2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
SMILESCS(=O)(=O)c1cccc(OCCC(N)C#N)c1
InChIInChI=1S/C11H14N2O3S/c1-17(14,15)11-4-2-3-10(7-11)16-6-5-9(13)8-12/h2-4,7,9H,5-6,13H2,1H3
InChIKeyADJFNMWIHZMOJK-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.71
Rot. Bonds5

About 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile

2-amino-4-(3-methylsulfonylphenoxy)butanenitrile (PubChem CID 63029623) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
PubChem CID63029623
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
SMILESCS(=O)(=O)c1cccc(OCCC(N)C#N)c1
InChIInChI=1S/C11H14N2O3S/c1-17(14,15)11-4-2-3-10(7-11)16-6-5-9(13)8-12/h2-4,7,9H,5-6,13H2,1H3
InChIKeyADJFNMWIHZMOJK-UHFFFAOYSA-N
XLogP0.71
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
2-amino-4-(3-fluorophenoxy)butanenitrile
CID 63028827
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
2-amino-4-naphthalen-2-yloxybutanenitrile
CID 55143146
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile?
The IUPAC name of 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile (CID 63029623) is 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile.
What is the SMILES notation for 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile?
The canonical SMILES for 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile is CS(=O)(=O)c1cccc(OCCC(N)C#N)c1.
What is the InChIKey of 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile?
The InChIKey is ADJFNMWIHZMOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17(14,15)11-4-2-3-10(7-11)16-6-5-9(13)8-12/h2-4,7,9H,5-6,13H2,1H3.
What are the key properties of 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile?
2-amino-4-(3-methylsulfonylphenoxy)butanenitrile has a molecular weight of 254.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methylsulfonylphenoxy)butanenitrile is sourced from PubChem (CID 63029623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).