(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

C16H23F3N3O3S+ — CID 8689855

IUPAC(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-3-20-15(23)12(2)21-8-10-22(11-9-21)26(24,25)14-7-5-4-6-13(14)16(17,18)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyBITIQXUYPZFGCM-LBPRGKRZSA-O
MW394.44 g/mol
LogP0.12
Rot. Bonds5

About (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8689855) has the molecular formula C16H23F3N3O3S+ and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8689855
Molecular FormulaC16H23F3N3O3S+
Molecular Weight394.44 g/mol
Exact Mass394.14
IUPAC Name(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-3-20-15(23)12(2)21-8-10-22(11-9-21)26(24,25)14-7-5-4-6-13(14)16(17,18)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyBITIQXUYPZFGCM-LBPRGKRZSA-O
XLogP0.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8749052
(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 41103464
(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689073
N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
CID 9204189
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8689855) is (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is CCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is BITIQXUYPZFGCM-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H22F3N3O3S/c1-3-20-15(23)12(2)21-8-10-22(11-9-21)26(24,25)14-7-5-4-6-13(14)16(17,18)19/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 394.44 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8689855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).