(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H10BrFN2O2S — CID 51966284

IUPAC(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](c2ccc(F)c(Br)c2)Nc2ccccc21
InChIInChI=1S/C13H10BrFN2O2S/c14-9-7-8(5-6-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H/t13-/m0/s1
InChIKeyLITGXOKTBCCJTH-ZDUSSCGKSA-N
MW357.20 g/mol
LogP2.99
Rot. Bonds1

About (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 51966284) has the molecular formula C13H10BrFN2O2S and a molecular weight of 357.20 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID51966284
Molecular FormulaC13H10BrFN2O2S
Molecular Weight357.20 g/mol
Exact Mass355.96
IUPAC Name(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](c2ccc(F)c(Br)c2)Nc2ccccc21
InChIInChI=1S/C13H10BrFN2O2S/c14-9-7-8(5-6-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H/t13-/m0/s1
InChIKeyLITGXOKTBCCJTH-ZDUSSCGKSA-N
XLogP2.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 51966284) is (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N[C@@H](c2ccc(F)c(Br)c2)Nc2ccccc21.
What is the InChIKey of (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is LITGXOKTBCCJTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H10BrFN2O2S/c14-9-7-8(5-6-10(9)15)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7,13,16-17H/t13-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 357.20 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 51966284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).