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

C18H11F3N4O2S2 — CID 169108214

IUPAC7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H11F3N4O2S2/c19-18(20,21)12-2-4-13(5-3-12)28-17-16(22-7-8-23-17)11-1-6-14-15(9-11)29(26,27)25-10-24-14/h1-10H,(H,24,25)
InChIKeyVZDRBKOJVYJETC-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.46
Rot. Bonds3

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

7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 169108214) has the molecular formula C18H11F3N4O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID169108214
Molecular FormulaC18H11F3N4O2S2
Molecular Weight436.44 g/mol
Exact Mass436.03
IUPAC Name7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C18H11F3N4O2S2/c19-18(20,21)12-2-4-13(5-3-12)28-17-16(22-7-8-23-17)11-1-6-14-15(9-11)29(26,27)25-10-24-14/h1-10H,(H,24,25)
InChIKeyVZDRBKOJVYJETC-UHFFFAOYSA-N
XLogP4.46
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 169108214) is 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CNc2ccc(-c3nccnc3Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VZDRBKOJVYJETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S2/c19-18(20,21)12-2-4-13(5-3-12)28-17-16(22-7-8-23-17)11-1-6-14-15(9-11)29(26,27)25-10-24-14/h1-10H,(H,24,25).
What are the key properties of 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 436.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 169108214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).