ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide

C20H17F3N4OS2 — CID 169107996

IUPACethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide
SMILESCC.O=S1N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H11F3N4OS2.C2H6/c19-18(20,21)12-2-4-13(5-3-12)27-17-16(22-7-8-23-17)11-1-6-14-15(9-11)28(26)25-10-24-14;1-2/h1-10H,(H,24,25);1-2H3
InChIKeyRGPDSIMQOBIVGC-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.82
Rot. Bonds3

About ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide

ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide (PubChem CID 169107996) has the molecular formula C20H17F3N4OS2 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide.

Molecular Properties

Compound Nameethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide
PubChem CID169107996
Molecular FormulaC20H17F3N4OS2
Molecular Weight450.51 g/mol
Exact Mass450.08
IUPAC Nameethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide
SMILESCC.O=S1N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H11F3N4OS2.C2H6/c19-18(20,21)12-2-4-13(5-3-12)27-17-16(22-7-8-23-17)11-1-6-14-15(9-11)28(26)25-10-24-14;1-2/h1-10H,(H,24,25);1-2H3
InChIKeyRGPDSIMQOBIVGC-UHFFFAOYSA-N
XLogP5.82
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 169108193
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
5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 22401460
2-(4-fluorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-3-amine
CID 139640007
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62648248
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 70863854
[3-(4-tert-butylphenyl)sulfanylpyrazin-2-yl]methanamine
CID 62685534
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine
CID 91806192
1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118489471
2,4-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134617794

Frequently Asked Questions

What is the IUPAC name of ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide?
The IUPAC name of ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide (CID 169107996) is ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide.
What is the SMILES notation for ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide?
The canonical SMILES for ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide is CC.O=S1N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide?
The InChIKey is RGPDSIMQOBIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4OS2.C2H6/c19-18(20,21)12-2-4-13(5-3-12)27-17-16(22-7-8-23-17)11-1-6-14-15(9-11)28(26)25-10-24-14;1-2/h1-10H,(H,24,25);1-2H3.
What are the key properties of ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide?
ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide has a molecular weight of 450.51 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide is sourced from PubChem (CID 169107996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).