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

C15H20N2O3S — CID 106401783

IUPAC3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
SMILESC=CCCOCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O3S/c1-2-3-9-20-10-7-17-8-11-21(18,19)15-6-4-5-14(12-15)13-16/h2,4-6,12,17H,1,3,7-11H2
InChIKeyOUPZPJWOMAAQPD-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.51
Rot. Bonds10

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

3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile (PubChem CID 106401783) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
PubChem CID106401783
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
SMILESC=CCCOCCNCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O3S/c1-2-3-9-20-10-7-17-8-11-21(18,19)15-6-4-5-14(12-15)13-16/h2,4-6,12,17H,1,3,7-11H2
InChIKeyOUPZPJWOMAAQPD-UHFFFAOYSA-N
XLogP1.51
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
CID 115764558
N-(2-but-3-enoxyethyl)-2-cyanopyridine-3-sulfonamide
CID 106546607

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile (CID 106401783) is 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile is C=CCCOCCNCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile?
The InChIKey is OUPZPJWOMAAQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-3-9-20-10-7-17-8-11-21(18,19)15-6-4-5-14(12-15)13-16/h2,4-6,12,17H,1,3,7-11H2.
What are the key properties of 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile?
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 106401783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).