N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide

C9H9N3O3S — CID 2187422

IUPACN-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESC=CCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C9H9N3O3S/c1-2-6-10-16(13,14)8-5-3-4-7-9(8)12-15-11-7/h2-5,10H,1,6H2
InChIKeyZEFPJEDBLQZKJF-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.69
Rot. Bonds4

About N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide

N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 2187422) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID2187422
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC NameN-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESC=CCNS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C9H9N3O3S/c1-2-6-10-16(13,14)8-5-3-4-7-9(8)12-15-11-7/h2-5,10H,1,6H2
InChIKeyZEFPJEDBLQZKJF-UHFFFAOYSA-N
XLogP0.69
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide (CID 2187422) is N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide is C=CCNS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is ZEFPJEDBLQZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-2-6-10-16(13,14)8-5-3-4-7-9(8)12-15-11-7/h2-5,10H,1,6H2.
What are the key properties of N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide?
N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 239.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 2187422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).