[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea

C10H9N3O3S — CID 13413405

IUPAC[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea
SMILESN#C/C(=C\NC(N)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-6-9(7-13-10(12)14)17(15,16)8-4-2-1-3-5-8/h1-5,7H,(H3,12,13,14)/b9-7+
InChIKeyPJAGYHYZRWAGMW-VQHVLOKHSA-N
MW251.27 g/mol
LogP0.49
Rot. Bonds3

About [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea

[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea (PubChem CID 13413405) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea
PubChem CID13413405
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea
SMILESN#C/C(=C\NC(N)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9N3O3S/c11-6-9(7-13-10(12)14)17(15,16)8-4-2-1-3-5-8/h1-5,7H,(H3,12,13,14)/b9-7+
InChIKeyPJAGYHYZRWAGMW-VQHVLOKHSA-N
XLogP0.49
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea?
The IUPAC name of [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea (CID 13413405) is [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea is N#C/C(=C\NC(N)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea?
The InChIKey is PJAGYHYZRWAGMW-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H9N3O3S/c11-6-9(7-13-10(12)14)17(15,16)8-4-2-1-3-5-8/h1-5,7H,(H3,12,13,14)/b9-7+.
What are the key properties of [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea?
[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea has a molecular weight of 251.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea is sourced from PubChem (CID 13413405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).