3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile

C13H16N2O2S — CID 113465657

IUPAC3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
SMILESC=CCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2S/c1-2-3-7-15-8-9-18(16,17)13-6-4-5-12(10-13)11-14/h2,4-6,10,15H,1,3,7-9H2
InChIKeyMWNIAQFCSHUZMC-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.50
Rot. Bonds7

About 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile

3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile (PubChem CID 113465657) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
PubChem CID113465657
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
SMILESC=CCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2S/c1-2-3-7-15-8-9-18(16,17)13-6-4-5-12(10-13)11-14/h2,4-6,10,15H,1,3,7-9H2
InChIKeyMWNIAQFCSHUZMC-UHFFFAOYSA-N
XLogP1.50
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
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-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile (CID 113465657) is 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile is C=CCCNCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile?
The InChIKey is MWNIAQFCSHUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-7-15-8-9-18(16,17)13-6-4-5-12(10-13)11-14/h2,4-6,10,15H,1,3,7-9H2.
What are the key properties of 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile?
3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 113465657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).