(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid

C14H17F3N2O4S — CID 124692125

IUPAC(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-10(13(20)21)18-6-8-19(9-7-18)24(22,23)12-4-2-11(3-5-12)14(15,16)17/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyNHKDCOVCXWNHET-JTQLQIEISA-N
MW366.36 g/mol
LogP1.48
Rot. Bonds4

About (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid

(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 124692125) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
PubChem CID124692125
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-10(13(20)21)18-6-8-19(9-7-18)24(22,23)12-4-2-11(3-5-12)14(15,16)17/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyNHKDCOVCXWNHET-JTQLQIEISA-N
XLogP1.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2R)-N-cyclopropyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8710306
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid (CID 124692125) is (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is NHKDCOVCXWNHET-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-10(13(20)21)18-6-8-19(9-7-18)24(22,23)12-4-2-11(3-5-12)14(15,16)17/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid?
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 366.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 124692125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).