4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide

C9H8ClN3O2S — CID 145477593

IUPAC4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide
SMILESC=CCNS(=O)c1ccc(Cl)c2nonc12
InChIInChI=1S/C9H8ClN3O2S/c1-2-5-11-16(14)7-4-3-6(10)8-9(7)13-15-12-8/h2-4,11H,1,5H2
InChIKeyGZXQJIZZLQSKPJ-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.67
Rot. Bonds4

About 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide

4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide (PubChem CID 145477593) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide.

Molecular Properties

Compound Name4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide
PubChem CID145477593
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide
SMILESC=CCNS(=O)c1ccc(Cl)c2nonc12
InChIInChI=1S/C9H8ClN3O2S/c1-2-5-11-16(14)7-4-3-6(10)8-9(7)13-15-12-8/h2-4,11H,1,5H2
InChIKeyGZXQJIZZLQSKPJ-UHFFFAOYSA-N
XLogP1.67
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide?
The IUPAC name of 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide (CID 145477593) is 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide.
What is the SMILES notation for 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide?
The canonical SMILES for 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide is C=CCNS(=O)c1ccc(Cl)c2nonc12.
What is the InChIKey of 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide?
The InChIKey is GZXQJIZZLQSKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-2-5-11-16(14)7-4-3-6(10)8-9(7)13-15-12-8/h2-4,11H,1,5H2.
What are the key properties of 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide?
4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide has a molecular weight of 257.70 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-prop-2-enyl-2,1,3-benzoxadiazole-7-sulfinamide is sourced from PubChem (CID 145477593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).