4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H13F3N4O2S2 — CID 169108193

IUPAC4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCN1C=NS(=O)(=O)c2cc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H13F3N4O2S2/c1-26-11-25-30(27,28)16-10-12(2-7-15(16)26)17-18(24-9-8-23-17)29-14-5-3-13(4-6-14)19(20,21)22/h2-11H,1H3
InChIKeyDIUVDALJZTZEIR-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.48
Rot. Bonds3

About 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 169108193) has the molecular formula C19H13F3N4O2S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID169108193
Molecular FormulaC19H13F3N4O2S2
Molecular Weight450.47 g/mol
Exact Mass450.04
IUPAC Name4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCN1C=NS(=O)(=O)c2cc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H13F3N4O2S2/c1-26-11-25-30(27,28)16-10-12(2-7-15(16)26)17-18(24-9-8-23-17)29-14-5-3-13(4-6-14)19(20,21)22/h2-11H,1H3
InChIKeyDIUVDALJZTZEIR-UHFFFAOYSA-N
XLogP4.48
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide
CID 169107996
2-(6-methoxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine
CID 169108499
6-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-2H-triazolo[4,5-b]pyridine
CID 169107986
4-ethyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 154364415
2-(4-fluorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-3-amine
CID 139640007
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
N-[2-fluoro-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]phenyl]methanesulfonamide
CID 169108748
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62648248
[3-(4-tert-butylphenyl)sulfanylpyrazin-2-yl]methanamine
CID 62685534
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 70863854
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine
CID 91806192
2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline
CID 169108586

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 169108193) is 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is CN1C=NS(=O)(=O)c2cc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is DIUVDALJZTZEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S2/c1-26-11-25-30(27,28)16-10-12(2-7-15(16)26)17-18(24-9-8-23-17)29-14-5-3-13(4-6-14)19(20,21)22/h2-11H,1H3.
What are the key properties of 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 450.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 169108193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).