2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C18H27F3N3O3S+ — CID 9365913

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NCC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H26F3N3O3S/c1-17(2,3)14-4-6-15(7-5-14)28(26,27)24-10-8-23(9-11-24)12-16(25)22-13-18(19,20)21/h4-7H,8-13H2,1-3H3,(H,22,25)/p+1
InChIKeyAKKVHASFLCEHME-UHFFFAOYSA-O
MW422.49 g/mol
LogP0.55
Rot. Bonds5

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 9365913) has the molecular formula C18H27F3N3O3S+ and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID9365913
Molecular FormulaC18H27F3N3O3S+
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NCC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H26F3N3O3S/c1-17(2,3)14-4-6-15(7-5-14)28(26,27)24-10-8-23(9-11-24)12-16(25)22-13-18(19,20)21/h4-7H,8-13H2,1-3H3,(H,22,25)/p+1
InChIKeyAKKVHASFLCEHME-UHFFFAOYSA-O
XLogP0.55
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
N-(3-methylbutyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443914
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8692768
N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 9365913) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)(C)c1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is AKKVHASFLCEHME-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26F3N3O3S/c1-17(2,3)14-4-6-15(7-5-14)28(26,27)24-10-8-23(9-11-24)12-16(25)22-13-18(19,20)21/h4-7H,8-13H2,1-3H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 9365913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).