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

C18H27F3N3O3S+ — CID 9443914

IUPACN-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-14(2)7-8-22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-5-3-15(4-6-16)18(19,20)21/h3-6,14H,7-13H2,1-2H3,(H,22,25)/p+1
InChIKeySUOGXUIHVOIHIB-UHFFFAOYSA-O
MW422.49 g/mol
LogP0.76
Rot. Bonds7

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

N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 9443914) has the molecular formula C18H27F3N3O3S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID9443914
Molecular FormulaC18H27F3N3O3S+
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-14(2)7-8-22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-5-3-15(4-6-16)18(19,20)21/h3-6,14H,7-13H2,1-2H3,(H,22,25)/p+1
InChIKeySUOGXUIHVOIHIB-UHFFFAOYSA-O
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8747980
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8908437
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 9443914) is N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is CC(C)CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is SUOGXUIHVOIHIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26F3N3O3S/c1-14(2)7-8-22-17(25)13-23-9-11-24(12-10-23)28(26,27)16-5-3-15(4-6-16)18(19,20)21/h3-6,14H,7-13H2,1-2H3,(H,22,25)/p+1.
What are the key properties of N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).