(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

C15H16F4N4O2S — CID 129329507

IUPAC(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C15H16F4N4O2S/c1-22-6-7-23(9-12(22)14-20-4-5-21-14)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyFRBKQLULXMMZDH-LBPRGKRZSA-N
MW392.38 g/mol
LogP2.24
Rot. Bonds3

About (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (PubChem CID 129329507) has the molecular formula C15H16F4N4O2S and a molecular weight of 392.38 g/mol. Its IUPAC name is (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
PubChem CID129329507
Molecular FormulaC15H16F4N4O2S
Molecular Weight392.38 g/mol
Exact Mass392.09
IUPAC Name(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C15H16F4N4O2S/c1-22-6-7-23(9-12(22)14-20-4-5-21-14)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyFRBKQLULXMMZDH-LBPRGKRZSA-N
XLogP2.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129004975
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(3,4,5-trifluorophenyl)sulfonylpiperazine
CID 129339222
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 129333818
2-fluoro-6-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 128992465
(2S)-4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129330517
4-(2-bromophenyl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 128996748
4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129001116
5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129337331
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 129338621
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperazine;hydrochloride
CID 119982241
(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129333291
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The IUPAC name of (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (CID 129329507) is (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.
What is the SMILES notation for (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The canonical SMILES for (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)C[C@H]1c1ncc[nH]1.
What is the InChIKey of (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The InChIKey is FRBKQLULXMMZDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F4N4O2S/c1-22-6-7-23(9-12(22)14-20-4-5-21-14)26(24,25)13-8-10(15(17,18)19)2-3-11(13)16/h2-5,8,12H,6-7,9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
(2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine has a molecular weight of 392.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is sourced from PubChem (CID 129329507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).