N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide

C11H10N2O3S — CID 54182242

IUPACN-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
SMILESCC(=O)NC(C#N)=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3S/c1-9(14)13-10(7-12)8-17(15,16)11-5-3-2-4-6-11/h2-6,8H,1H3,(H,13,14)
InChIKeyPCPQYJKACWYENL-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.96
Rot. Bonds3

About N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide

N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide (PubChem CID 54182242) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
PubChem CID54182242
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC NameN-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
SMILESCC(=O)NC(C#N)=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3S/c1-9(14)13-10(7-12)8-17(15,16)11-5-3-2-4-6-11/h2-6,8H,1H3,(H,13,14)
InChIKeyPCPQYJKACWYENL-UHFFFAOYSA-N
XLogP0.96
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.96
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 N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide?
The IUPAC name of N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide (CID 54182242) is N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide is CC(=O)NC(C#N)=CS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide?
The InChIKey is PCPQYJKACWYENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-9(14)13-10(7-12)8-17(15,16)11-5-3-2-4-6-11/h2-6,8H,1H3,(H,13,14).
What are the key properties of N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide?
N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide has a molecular weight of 250.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide is sourced from PubChem (CID 54182242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).