4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile

C14H20N2O3S — CID 63029622

IUPAC4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-11(2)16-12(10-15)7-8-19-13-5-4-6-14(9-13)20(3,17)18/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyOJXVHRQHJKMGRH-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.75
Rot. Bonds7

About 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile

4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63029622) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63029622
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O3S/c1-11(2)16-12(10-15)7-8-19-13-5-4-6-14(9-13)20(3,17)18/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyOJXVHRQHJKMGRH-UHFFFAOYSA-N
XLogP1.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
CID 63029623
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027852
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027275
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile (CID 63029622) is 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is OJXVHRQHJKMGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(2)16-12(10-15)7-8-19-13-5-4-6-14(9-13)20(3,17)18/h4-6,9,11-12,16H,7-8H2,1-3H3.
What are the key properties of 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile?
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 296.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63029622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).