3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile

C14H20N2O3S — CID 115764558

IUPAC3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
SMILESCOCC(C)(C)NCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O3S/c1-14(2,11-19-3)16-7-8-20(17,18)13-6-4-5-12(9-13)10-15/h4-6,9,16H,7-8,11H2,1-3H3
InChIKeyIFFQYGWRCYUBBA-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.35
Rot. Bonds7

About 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile

3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile (PubChem CID 115764558) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
PubChem CID115764558
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
SMILESCOCC(C)(C)NCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O3S/c1-14(2,11-19-3)16-7-8-20(17,18)13-6-4-5-12(9-13)10-15/h4-6,9,16H,7-8,11H2,1-3H3
InChIKeyIFFQYGWRCYUBBA-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
CID 115764563
3-(2-pentylsulfinylethylsulfonyl)benzonitrile
CID 107766831
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile (CID 115764558) is 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile is COCC(C)(C)NCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is IFFQYGWRCYUBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,11-19-3)16-7-8-20(17,18)13-6-4-5-12(9-13)10-15/h4-6,9,16H,7-8,11H2,1-3H3.
What are the key properties of 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile?
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 296.39 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115764558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).