2-(2-aminophenyl)sulfonylacetonitrile

C8H8N2O2S — CID 53337160

IUPAC2-(2-aminophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C8H8N2O2S/c9-5-6-13(11,12)8-4-2-1-3-7(8)10/h1-4H,6,10H2
InChIKeyXPFDKKHKRCREBY-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.57
Rot. Bonds2

About 2-(2-aminophenyl)sulfonylacetonitrile

2-(2-aminophenyl)sulfonylacetonitrile (PubChem CID 53337160) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfonylacetonitrile
PubChem CID53337160
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-(2-aminophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccccc1N
InChIInChI=1S/C8H8N2O2S/c9-5-6-13(11,12)8-4-2-1-3-7(8)10/h1-4H,6,10H2
InChIKeyXPFDKKHKRCREBY-UHFFFAOYSA-N
XLogP0.57
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(2-aminophenyl)sulfonylacetonitrile (CID 53337160) is 2-(2-aminophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2-aminophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2-aminophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)sulfonylacetonitrile?
The InChIKey is XPFDKKHKRCREBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-5-6-13(11,12)8-4-2-1-3-7(8)10/h1-4H,6,10H2.
What are the key properties of 2-(2-aminophenyl)sulfonylacetonitrile?
2-(2-aminophenyl)sulfonylacetonitrile has a molecular weight of 196.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfonylacetonitrile is sourced from PubChem (CID 53337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).