4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile

C14H21N3O2S — CID 82938564

IUPAC4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
SMILESCC(CN(C)C)NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-12(11-17(2)3)16-8-9-20(18,19)14-6-4-13(10-15)5-7-14/h4-7,12,16H,8-9,11H2,1-3H3
InChIKeyFWESPXJLSVBTES-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.87
Rot. Bonds7

About 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile

4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile (PubChem CID 82938564) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
PubChem CID82938564
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
SMILESCC(CN(C)C)NCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H21N3O2S/c1-12(11-17(2)3)16-8-9-20(18,19)14-6-4-13(10-15)5-7-14/h4-7,12,16H,8-9,11H2,1-3H3
InChIKeyFWESPXJLSVBTES-UHFFFAOYSA-N
XLogP0.87
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
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4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
(2R)-N-[2-(4-chlorophenyl)sulfonylethyl]butan-2-amine
CID 7004618
4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
CID 79497590
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
CID 79671885
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]ethylsulfonyl]benzonitrile
CID 102805471
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
CID 106275947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile (CID 82938564) is 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile is CC(CN(C)C)NCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile?
The InChIKey is FWESPXJLSVBTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-12(11-17(2)3)16-8-9-20(18,19)14-6-4-13(10-15)5-7-14/h4-7,12,16H,8-9,11H2,1-3H3.
What are the key properties of 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile?
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile has a molecular weight of 295.41 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 82938564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).