3-amino-2-(benzenesulfonyl)prop-2-enenitrile

C9H8N2O2S — CID 4143244

IUPAC3-amino-2-(benzenesulfonyl)prop-2-enenitrile
SMILESN#CC(=CN)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H,10H2
InChIKeyKHHBTMWGMOVXHF-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.78
Rot. Bonds2

About 3-amino-2-(benzenesulfonyl)prop-2-enenitrile

3-amino-2-(benzenesulfonyl)prop-2-enenitrile (PubChem CID 4143244) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-amino-2-(benzenesulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-(benzenesulfonyl)prop-2-enenitrile
PubChem CID4143244
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name3-amino-2-(benzenesulfonyl)prop-2-enenitrile
SMILESN#CC(=CN)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H,10H2
InChIKeyKHHBTMWGMOVXHF-UHFFFAOYSA-N
XLogP0.78
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(benzenesulfonyl)prop-2-enenitrile?
The IUPAC name of 3-amino-2-(benzenesulfonyl)prop-2-enenitrile (CID 4143244) is 3-amino-2-(benzenesulfonyl)prop-2-enenitrile.
What is the SMILES notation for 3-amino-2-(benzenesulfonyl)prop-2-enenitrile?
The canonical SMILES for 3-amino-2-(benzenesulfonyl)prop-2-enenitrile is N#CC(=CN)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-amino-2-(benzenesulfonyl)prop-2-enenitrile?
The InChIKey is KHHBTMWGMOVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-6-9(7-11)14(12,13)8-4-2-1-3-5-8/h1-6H,10H2.
What are the key properties of 3-amino-2-(benzenesulfonyl)prop-2-enenitrile?
3-amino-2-(benzenesulfonyl)prop-2-enenitrile has a molecular weight of 208.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(benzenesulfonyl)prop-2-enenitrile is sourced from PubChem (CID 4143244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).