4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H17BrN2O2S2 — CID 22589240

IUPAC4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2cccc(Br)c2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17BrN2O2S2/c22-18-10-6-9-17(13-18)15-27-21-23-28(25,26)20-12-5-4-11-19(20)24(21)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyLOQRCLCWGVUMPJ-UHFFFAOYSA-N
MW473.42 g/mol
LogP5.45
Rot. Bonds4

About 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22589240) has the molecular formula C21H17BrN2O2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22589240
Molecular FormulaC21H17BrN2O2S2
Molecular Weight473.42 g/mol
Exact Mass471.99
IUPAC Name4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2cccc(Br)c2)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H17BrN2O2S2/c22-18-10-6-9-17(13-18)15-27-21-23-28(25,26)20-12-5-4-11-19(20)24(21)14-16-7-2-1-3-8-16/h1-13H,14-15H2
InChIKeyLOQRCLCWGVUMPJ-UHFFFAOYSA-N
XLogP5.45
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-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 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22589240) is 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2cccc(Br)c2)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is LOQRCLCWGVUMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2S2/c22-18-10-6-9-17(13-18)15-27-21-23-28(25,26)20-12-5-4-11-19(20)24(21)14-16-7-2-1-3-8-16/h1-13H,14-15H2.
What are the key properties of 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 473.42 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22589240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).