2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

C17H17F3N4O2S — CID 36551467

IUPAC2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)15-6-8-21-16(22-15)23-9-11-24(12-10-23)27(25,26)13-7-14-4-2-1-3-5-14/h1-8,13H,9-12H2/b13-7+
InChIKeyYPBSGZZAXOBHGN-NTUHNPAUSA-N
MW398.41 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 36551467) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID36551467
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)15-6-8-21-16(22-15)23-9-11-24(12-10-23)27(25,26)13-7-14-4-2-1-3-5-14/h1-8,13H,9-12H2/b13-7+
InChIKeyYPBSGZZAXOBHGN-NTUHNPAUSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
1-cyclopropylsulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 154580992
4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzenesulfonamide
CID 171996749
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36723855
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridine-3-carboxamide
CID 30756070
1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 2997914
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one
CID 30921011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 36551467) is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is YPBSGZZAXOBHGN-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-17(19,20)15-6-8-21-16(22-15)23-9-11-24(12-10-23)27(25,26)13-7-14-4-2-1-3-5-14/h1-8,13H,9-12H2/b13-7+.
What are the key properties of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 398.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 36551467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).