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

C14H11FN2O2S2 — CID 18580051

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2cccc(F)c2)Nc2ccccc21
InChIInChI=1S/C14H11FN2O2S2/c15-11-5-3-4-10(8-11)9-20-14-16-12-6-1-2-7-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17)
InChIKeyZHLSRAUTARMBKL-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.23
Rot. Bonds2

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

3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 18580051) has the molecular formula C14H11FN2O2S2 and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID18580051
Molecular FormulaC14H11FN2O2S2
Molecular Weight322.39 g/mol
Exact Mass322.02
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(SCc2cccc(F)c2)Nc2ccccc21
InChIInChI=1S/C14H11FN2O2S2/c15-11-5-3-4-10(8-11)9-20-14-16-12-6-1-2-7-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17)
InChIKeyZHLSRAUTARMBKL-UHFFFAOYSA-N
XLogP3.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 18580051) is 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(SCc2cccc(F)c2)Nc2ccccc21.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is ZHLSRAUTARMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S2/c15-11-5-3-4-10(8-11)9-20-14-16-12-6-1-2-7-13(12)21(18,19)17-14/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 322.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 18580051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).