4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid

C16H22N2O4SSi — CID 67303285

IUPAC4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESC[Si](C)(C)C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O4SSi/c1-24(2,3)13-8-14-4-6-15(7-5-14)23(21,22)18-11-9-17(10-12-18)16(19)20/h4-7H,9-12H2,1-3H3,(H,19,20)
InChIKeyPQJZUVHYIDDANK-UHFFFAOYSA-N
MW366.52 g/mol
LogP1.90
Rot. Bonds2

About 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid

4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid (PubChem CID 67303285) has the molecular formula C16H22N2O4SSi and a molecular weight of 366.52 g/mol. Its IUPAC name is 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid
PubChem CID67303285
Molecular FormulaC16H22N2O4SSi
Molecular Weight366.52 g/mol
Exact Mass366.11
IUPAC Name4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESC[Si](C)(C)C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O4SSi/c1-24(2,3)13-8-14-4-6-15(7-5-14)23(21,22)18-11-9-17(10-12-18)16(19)20/h4-7H,9-12H2,1-3H3,(H,19,20)
InChIKeyPQJZUVHYIDDANK-UHFFFAOYSA-N
XLogP1.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
trimethyl-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]silane
CID 121003520
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-(3-hydroxyphenyl)sulfonylpiperazine-1-carboxylic acid
CID 18473250
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
morpholin-4-yl-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24603019
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid (CID 67303285) is 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid is C[Si](C)(C)C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The InChIKey is PQJZUVHYIDDANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4SSi/c1-24(2,3)13-8-14-4-6-15(7-5-14)23(21,22)18-11-9-17(10-12-18)16(19)20/h4-7H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid has a molecular weight of 366.52 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-trimethylsilylethynyl)phenyl]sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67303285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).