2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H17BrN2O2S — CID 3936479

IUPAC2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Br)N1Cc1ccccc1
InChIInChI=1S/C20H17BrN2O2S/c21-17-11-5-4-10-16(17)20-22-18-12-6-7-13-19(18)26(24,25)23(20)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2
InChIKeyIJVWTGZXYODZDC-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.76
Rot. Bonds3

About 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 3936479) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID3936479
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2NC(c2ccccc2Br)N1Cc1ccccc1
InChIInChI=1S/C20H17BrN2O2S/c21-17-11-5-4-10-16(17)20-22-18-12-6-7-13-19(18)26(24,25)23(20)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2
InChIKeyIJVWTGZXYODZDC-UHFFFAOYSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 3936479) is 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2NC(c2ccccc2Br)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is IJVWTGZXYODZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c21-17-11-5-4-10-16(17)20-22-18-12-6-7-13-19(18)26(24,25)23(20)14-15-8-2-1-3-9-15/h1-13,20,22H,14H2.
What are the key properties of 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 429.34 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-bromophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 3936479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).