(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide

C11H13N3O5S — CID 166845008

IUPAC(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)/C(N=O)=C(/C)O)c1
InChIInChI=1S/C11H13N3O5S/c1-7(15)10(14-17)11(16)13-8-4-3-5-9(6-8)20(18,19)12-2/h3-6,12,15H,1-2H3,(H,13,16)/b10-7+
InChIKeyKBDAUYFBNUJCGX-JXMROGBWSA-N
MW299.31 g/mol
LogP1.09
Rot. Bonds5

About (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide

(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide (PubChem CID 166845008) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide
PubChem CID166845008
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)/C(N=O)=C(/C)O)c1
InChIInChI=1S/C11H13N3O5S/c1-7(15)10(14-17)11(16)13-8-4-3-5-9(6-8)20(18,19)12-2/h3-6,12,15H,1-2H3,(H,13,16)/b10-7+
InChIKeyKBDAUYFBNUJCGX-JXMROGBWSA-N
XLogP1.09
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide?
The IUPAC name of (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide (CID 166845008) is (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide?
The canonical SMILES for (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide is CNS(=O)(=O)c1cccc(NC(=O)/C(N=O)=C(/C)O)c1.
What is the InChIKey of (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide?
The InChIKey is KBDAUYFBNUJCGX-JXMROGBWSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-7(15)10(14-17)11(16)13-8-4-3-5-9(6-8)20(18,19)12-2/h3-6,12,15H,1-2H3,(H,13,16)/b10-7+.
What are the key properties of (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide?
(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide has a molecular weight of 299.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide is sourced from PubChem (CID 166845008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).