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

C14H11BrN2O2S2 — CID 22584887

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(Br)cc2)Nc2ccccc21
InChIInChI=1S/C14H11BrN2O2S2/c15-11-7-5-10(6-8-11)9-20-14-16-12-3-1-2-4-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17)
InChIKeySYBHSINOLWCWMC-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.85
Rot. Bonds2

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

3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22584887) has the molecular formula C14H11BrN2O2S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22584887
Molecular FormulaC14H11BrN2O2S2
Molecular Weight383.29 g/mol
Exact Mass381.94
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2ccc(Br)cc2)Nc2ccccc21
InChIInChI=1S/C14H11BrN2O2S2/c15-11-7-5-10(6-8-11)9-20-14-16-12-3-1-2-4-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17)
InChIKeySYBHSINOLWCWMC-UHFFFAOYSA-N
XLogP3.85
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22584887) is 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2ccc(Br)cc2)Nc2ccccc21.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is SYBHSINOLWCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2S2/c15-11-7-5-10(6-8-11)9-20-14-16-12-3-1-2-4-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 383.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22584887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).