1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H16BrFN2O3S — CID 68897961

IUPAC1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)c(F)c1
InChIInChI=1S/C16H16BrFN2O3S/c1-23-12-7-8-14(13(18)11-12)20-16-6-3-2-5-15(16)19(10-4-9-17)24(20,21)22/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyZWSQAYFWNZHION-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.82
Rot. Bonds5

About 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68897961) has the molecular formula C16H16BrFN2O3S and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68897961
Molecular FormulaC16H16BrFN2O3S
Molecular Weight415.28 g/mol
Exact Mass414.00
IUPAC Name1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)c(F)c1
InChIInChI=1S/C16H16BrFN2O3S/c1-23-12-7-8-14(13(18)11-12)20-16-6-3-2-5-15(16)19(10-4-9-17)24(20,21)22/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyZWSQAYFWNZHION-UHFFFAOYSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68897961) is 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is COc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)c(F)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is ZWSQAYFWNZHION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O3S/c1-23-12-7-8-14(13(18)11-12)20-16-6-3-2-5-15(16)19(10-4-9-17)24(20,21)22/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 415.28 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68897961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).