2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile

C12H16N2O3S — CID 64628725

IUPAC2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
SMILESCC(CS(C)(=O)=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C12H16N2O3S/c1-10(9-18(2,15)16)14-11-4-3-5-12(8-11)17-7-6-13/h3-5,8,10,14H,7,9H2,1-2H3
InChIKeySELOTVGCARPLOF-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.43
Rot. Bonds6

About 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile

2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile (PubChem CID 64628725) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
PubChem CID64628725
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
SMILESCC(CS(C)(=O)=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C12H16N2O3S/c1-10(9-18(2,15)16)14-11-4-3-5-12(8-11)17-7-6-13/h3-5,8,10,14H,7,9H2,1-2H3
InChIKeySELOTVGCARPLOF-UHFFFAOYSA-N
XLogP1.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629546
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79594030
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
2-[3-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetonitrile
CID 104652526
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178
3-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630917
N-[3-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369723

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile (CID 64628725) is 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile is CC(CS(C)(=O)=O)Nc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile?
The InChIKey is SELOTVGCARPLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10(9-18(2,15)16)14-11-4-3-5-12(8-11)17-7-6-13/h3-5,8,10,14H,7,9H2,1-2H3.
What are the key properties of 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile?
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile has a molecular weight of 268.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 64628725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).