2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid

C18H26FN3O4SSi — CID 142781551

IUPAC2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid
SMILESC[Si](C)(C)C#CC(N)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C18H26FN3O4SSi/c1-28(2,3)13-8-18(20,17(23)24)14-27(25,26)22-11-9-21(10-12-22)16-6-4-15(19)5-7-16/h4-7H,9-12,14,20H2,1-3H3,(H,23,24)
InChIKeyYUQXIPMEPKANGP-UHFFFAOYSA-N
MW427.57 g/mol
LogP0.94
Rot. Bonds5

About 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid

2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid (PubChem CID 142781551) has the molecular formula C18H26FN3O4SSi and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid
PubChem CID142781551
Molecular FormulaC18H26FN3O4SSi
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid
SMILESC[Si](C)(C)C#CC(N)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C18H26FN3O4SSi/c1-28(2,3)13-8-18(20,17(23)24)14-27(25,26)22-11-9-21(10-12-22)16-6-4-15(19)5-7-16/h4-7H,9-12,14,20H2,1-3H3,(H,23,24)
InChIKeyYUQXIPMEPKANGP-UHFFFAOYSA-N
XLogP0.94
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,2-dimethylpropanamide
CID 18565403
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)methanesulfonamide
CID 113148483
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342628
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid?
The IUPAC name of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid (CID 142781551) is 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid.
What is the SMILES notation for 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid?
The canonical SMILES for 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid is C[Si](C)(C)C#CC(N)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid?
The InChIKey is YUQXIPMEPKANGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4SSi/c1-28(2,3)13-8-18(20,17(23)24)14-27(25,26)22-11-9-21(10-12-22)16-6-4-15(19)5-7-16/h4-7H,9-12,14,20H2,1-3H3,(H,23,24).
What are the key properties of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid?
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid has a molecular weight of 427.57 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid is sourced from PubChem (CID 142781551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).