2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile

C14H20N2O3S — CID 64630998

IUPAC2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H20N2O3S/c1-11(10-20(3,17)18)16-12(2)13-4-6-14(7-5-13)19-9-8-15/h4-7,11-12,16H,9-10H2,1-3H3
InChIKeyKODHFHUZQCJOPB-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.67
Rot. Bonds7

About 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile (PubChem CID 64630998) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
PubChem CID64630998
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
SMILESCC(CS(C)(=O)=O)NC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C14H20N2O3S/c1-11(10-20(3,17)18)16-12(2)13-4-6-14(7-5-13)19-9-8-15/h4-7,11-12,16H,9-10H2,1-3H3
InChIKeyKODHFHUZQCJOPB-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
CID 60781566
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
N-[1-(4-iodophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64631396
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
2-[4-[1-[[(1R)-1-pyridin-2-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81393551
2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
CID 103271698
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile (CID 64630998) is 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile is CC(CS(C)(=O)=O)NC(C)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is KODHFHUZQCJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(10-20(3,17)18)16-12(2)13-4-6-14(7-5-13)19-9-8-15/h4-7,11-12,16H,9-10H2,1-3H3.
What are the key properties of 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 296.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 64630998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).