4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile

C14H20N2O2S — CID 115900826

IUPAC4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
SMILESCCS(=O)(=O)CC(C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-19(17,18)10-11(2)16-12(3)14-7-5-13(9-15)6-8-14/h5-8,11-12,16H,4,10H2,1-3H3
InChIKeyLTXWQQWNTUTSSQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.03
Rot. Bonds6

About 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile

4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile (PubChem CID 115900826) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
PubChem CID115900826
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
SMILESCCS(=O)(=O)CC(C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-19(17,18)10-11(2)16-12(3)14-7-5-13(9-15)6-8-14/h5-8,11-12,16H,4,10H2,1-3H3
InChIKeyLTXWQQWNTUTSSQ-UHFFFAOYSA-N
XLogP2.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
CID 113424502
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
[(2S)-1-[1-(4-cyanophenyl)ethylsulfonyl]butan-2-yl]carbamic acid
CID 68536703
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
CID 61473442
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
1-ethylsulfonyl-N-[(1R)-1-(3-methylphenyl)ethyl]propan-2-amine
CID 104867052

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile (CID 115900826) is 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile is CCS(=O)(=O)CC(C)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile?
The InChIKey is LTXWQQWNTUTSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-19(17,18)10-11(2)16-12(3)14-7-5-13(9-15)6-8-14/h5-8,11-12,16H,4,10H2,1-3H3.
What are the key properties of 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile?
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile has a molecular weight of 280.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 115900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).