N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C18H27F3N3O3S+ — CID 8748463

IUPACN-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)28(26,27)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyLWMQKKRJAOOYFL-AWEZNQCLSA-O
MW422.49 g/mol
LogP0.90
Rot. Bonds7

About N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8748463) has the molecular formula C18H27F3N3O3S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8748463
Molecular FormulaC18H27F3N3O3S+
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)28(26,27)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyLWMQKKRJAOOYFL-AWEZNQCLSA-O
XLogP0.90
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126905
(2S)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493354

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8748463) is N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is CCC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is LWMQKKRJAOOYFL-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H26F3N3O3S/c1-3-5-14(2)22-17(25)13-23-8-10-24(11-9-23)28(26,27)16-7-4-6-15(12-16)18(19,20)21/h4,6-7,12,14H,3,5,8-11,13H2,1-2H3,(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8748463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).