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

C12H16N2O4S — CID 82721804

IUPAC3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
SMILESCOCCONCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O4S/c1-17-6-7-18-14-5-8-19(15,16)12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8H2,1H3
InChIKeyZBUWYMLAAZWIEP-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.50
Rot. Bonds8

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

3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile (PubChem CID 82721804) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
PubChem CID82721804
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
SMILESCOCCONCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O4S/c1-17-6-7-18-14-5-8-19(15,16)12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8H2,1H3
InChIKeyZBUWYMLAAZWIEP-UHFFFAOYSA-N
XLogP0.50
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-[(1-methoxy-2-methylpropan-2-yl)amino]ethylsulfonyl]benzonitrile
CID 115764558
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-(but-3-enylamino)ethylsulfonyl]benzonitrile
CID 113465657
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile (CID 82721804) is 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile is COCCONCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile?
The InChIKey is ZBUWYMLAAZWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-17-6-7-18-14-5-8-19(15,16)12-4-2-3-11(9-12)10-13/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile?
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile has a molecular weight of 284.34 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 82721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).