3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H16N2O2S2 — CID 132590889

IUPAC3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc(Sc2ccc(C3=NS(=O)(=O)c4ccccc4N3)cc2)cc1
InChIInChI=1S/C20H16N2O2S2/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)20-21-18-4-2-3-5-19(18)26(23,24)22-20/h2-13H,1H3,(H,21,22)
InChIKeyXCLIGOAQUKQCKI-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.71
Rot. Bonds3

About 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 132590889) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID132590889
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC Name3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc(Sc2ccc(C3=NS(=O)(=O)c4ccccc4N3)cc2)cc1
InChIInChI=1S/C20H16N2O2S2/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)20-21-18-4-2-3-5-19(18)26(23,24)22-20/h2-13H,1H3,(H,21,22)
InChIKeyXCLIGOAQUKQCKI-UHFFFAOYSA-N
XLogP4.71
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 132590889) is 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc(Sc2ccc(C3=NS(=O)(=O)c4ccccc4N3)cc2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is XCLIGOAQUKQCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)20-21-18-4-2-3-5-19(18)26(23,24)22-20/h2-13H,1H3,(H,21,22).
What are the key properties of 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 380.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 132590889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).