3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile

C14H20N2O2S — CID 115563342

IUPAC3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
SMILESCC(C)CCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2S/c1-12(2)6-7-16-8-9-19(17,18)14-5-3-4-13(10-14)11-15/h3-5,10,12,16H,6-9H2,1-2H3
InChIKeyDEKOWWBWPUMXSD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile

3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile (PubChem CID 115563342) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
PubChem CID115563342
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
SMILESCC(C)CCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2S/c1-12(2)6-7-16-8-9-19(17,18)14-5-3-4-13(10-14)11-15/h3-5,10,12,16H,6-9H2,1-2H3
InChIKeyDEKOWWBWPUMXSD-UHFFFAOYSA-N
XLogP1.97
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
CID 167867922
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
CID 115764558
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005
N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile (CID 115563342) is 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile is CC(C)CCNCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile?
The InChIKey is DEKOWWBWPUMXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-12(2)6-7-16-8-9-19(17,18)14-5-3-4-13(10-14)11-15/h3-5,10,12,16H,6-9H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile?
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile has a molecular weight of 280.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).