4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

C17H15F3N4O2S2 — CID 2100254

IUPAC4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C17H15F3N4O2S2/c18-17(19,20)13-3-1-2-4-14(13)28(25,26)24-8-6-23(7-9-24)15-12-5-10-27-16(12)22-11-21-15/h1-5,10-11H,6-9H2
InChIKeySAIDWIQKKYNCKO-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.22
Rot. Bonds3

About 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2100254) has the molecular formula C17H15F3N4O2S2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2100254
Molecular FormulaC17H15F3N4O2S2
Molecular Weight428.46 g/mol
Exact Mass428.06
IUPAC Name4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C17H15F3N4O2S2/c18-17(19,20)13-3-1-2-4-14(13)28(25,26)24-8-6-23(7-9-24)15-12-5-10-27-16(12)22-11-21-15/h1-5,10-11H,6-9H2
InChIKeySAIDWIQKKYNCKO-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 2100254) is 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is SAIDWIQKKYNCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S2/c18-17(19,20)13-3-1-2-4-14(13)28(25,26)24-8-6-23(7-9-24)15-12-5-10-27-16(12)22-11-21-15/h1-5,10-11H,6-9H2.
What are the key properties of 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 428.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).