5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C15H13BrClF3N4O2S — CID 134140130

IUPAC5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H13BrClF3N4O2S/c16-12-9-21-14(17)22-13(12)23-5-7-24(8-6-23)27(25,26)11-3-1-10(2-4-11)15(18,19)20/h1-4,9H,5-8H2
InChIKeyWHTLLTQCEBVRBM-UHFFFAOYSA-N
MW485.71 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 134140130) has the molecular formula C15H13BrClF3N4O2S and a molecular weight of 485.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID134140130
Molecular FormulaC15H13BrClF3N4O2S
Molecular Weight485.71 g/mol
Exact Mass483.96
IUPAC Name5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C15H13BrClF3N4O2S/c16-12-9-21-14(17)22-13(12)23-5-7-24(8-6-23)27(25,26)11-3-1-10(2-4-11)15(18,19)20/h1-4,9H,5-8H2
InChIKeyWHTLLTQCEBVRBM-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 134140130) is 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is WHTLLTQCEBVRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3N4O2S/c16-12-9-21-14(17)22-13(12)23-5-7-24(8-6-23)27(25,26)11-3-1-10(2-4-11)15(18,19)20/h1-4,9H,5-8H2.
What are the key properties of 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 485.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 134140130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).