3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C9H7ClN2O2S — CID 736725

IUPAC3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CN)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O2S/c10-7-1-3-8(4-2-7)15(13,14)9(5-11)6-12/h1-5H,11H2
InChIKeyBOTZBEHWOJJLSC-UHFFFAOYSA-N
MW242.69 g/mol
LogP1.44
Rot. Bonds2

About 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 736725) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID736725
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CN)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O2S/c10-7-1-3-8(4-2-7)15(13,14)9(5-11)6-12/h1-5H,11H2
InChIKeyBOTZBEHWOJJLSC-UHFFFAOYSA-N
XLogP1.44
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 51.44
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-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 736725) is 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#CC(=CN)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is BOTZBEHWOJJLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-7-1-3-8(4-2-7)15(13,14)9(5-11)6-12/h1-5H,11H2.
What are the key properties of 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 242.69 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 736725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).