1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H15FN2O2S — CID 46833384

IUPAC1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESC=CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H15FN2O2S/c1-2-3-12-18-15-10-6-7-11-16(15)19(22(18,20)21)14-9-5-4-8-13(14)17/h2,4-11H,1,3,12H2
InChIKeyGOXMANJZSLDVCU-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.60
Rot. Bonds4

About 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 46833384) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID46833384
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESC=CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H15FN2O2S/c1-2-3-12-18-15-10-6-7-11-16(15)19(22(18,20)21)14-9-5-4-8-13(14)17/h2,4-11H,1,3,12H2
InChIKeyGOXMANJZSLDVCU-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 46833384) is 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is C=CCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is GOXMANJZSLDVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-2-3-12-18-15-10-6-7-11-16(15)19(22(18,20)21)14-9-5-4-8-13(14)17/h2,4-11H,1,3,12H2.
What are the key properties of 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 318.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-(2-fluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 46833384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).