tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate

C16H24FN2O4S+ — CID 8688171

IUPACtert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)12-18-8-10-19(11-9-18)24(21,22)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3/p+1
InChIKeyCLLPCOOCGAWMDJ-UHFFFAOYSA-O
MW359.44 g/mol
LogP0.06
Rot. Bonds4

About tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate

tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate (PubChem CID 8688171) has the molecular formula C16H24FN2O4S+ and a molecular weight of 359.44 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
PubChem CID8688171
Molecular FormulaC16H24FN2O4S+
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Nametert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)12-18-8-10-19(11-9-18)24(21,22)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3/p+1
InChIKeyCLLPCOOCGAWMDJ-UHFFFAOYSA-O
XLogP0.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688659
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8688412
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7112025
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate (CID 8688171) is tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate is CC(C)(C)OC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate?
The InChIKey is CLLPCOOCGAWMDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23FN2O4S/c1-16(2,3)23-15(20)12-18-8-10-19(11-9-18)24(21,22)14-6-4-13(17)5-7-14/h4-7H,8-12H2,1-3H3/p+1.
What are the key properties of tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate?
tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate has a molecular weight of 359.44 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate is sourced from PubChem (CID 8688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).