2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile

C14H20N2O4S — CID 61020873

IUPAC2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
SMILESCS(=O)(=O)CCCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C14H20N2O4S/c1-21(18,19)8-4-7-16-10-13(17)11-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16-17H,4,7-8,10-11H2,1H3
InChIKeyFVCWJFFLGUDOCK-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.32
Rot. Bonds9

About 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile

2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile (PubChem CID 61020873) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
PubChem CID61020873
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
SMILESCS(=O)(=O)CCCNCC(O)COc1ccccc1C#N
InChIInChI=1S/C14H20N2O4S/c1-21(18,19)8-4-7-16-10-13(17)11-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16-17H,4,7-8,10-11H2,1H3
InChIKeyFVCWJFFLGUDOCK-UHFFFAOYSA-N
XLogP0.32
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile (CID 61020873) is 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile is CS(=O)(=O)CCCNCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile?
The InChIKey is FVCWJFFLGUDOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-21(18,19)8-4-7-16-10-13(17)11-20-14-6-3-2-5-12(14)9-15/h2-3,5-6,13,16-17H,4,7-8,10-11H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile?
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile is sourced from PubChem (CID 61020873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).