8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide

C18H17N3O2S — CID 71568837

IUPAC8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
SMILESCCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIInChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyISXAVIPPPMJTPN-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.44
Rot. Bonds2

About 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide

8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide (PubChem CID 71568837) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide.

Molecular Properties

Compound Name8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
PubChem CID71568837
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
SMILESCCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIInChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20)
InChIKeyISXAVIPPPMJTPN-UHFFFAOYSA-N
XLogP3.44
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The IUPAC name of 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide (CID 71568837) is 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide.
What is the SMILES notation for 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The canonical SMILES for 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide is CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The InChIKey is ISXAVIPPPMJTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20).
What are the key properties of 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide has a molecular weight of 339.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-5-methyl-1H-pyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide is sourced from PubChem (CID 71568837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).