2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid

C25H30FN3O4S — CID 142781559

IUPAC2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
SMILESCC(C)(CC#Cc1ccccc1)C(N)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C25H30FN3O4S/c1-24(2,14-6-9-20-7-4-3-5-8-20)25(27,23(30)31)19-34(32,33)29-17-15-28(16-18-29)22-12-10-21(26)11-13-22/h3-5,7-8,10-13H,14-19,27H2,1-2H3,(H,30,31)
InChIKeyRHVBVYISECTQNA-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.53
Rot. Bonds7

About 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid

2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid (PubChem CID 142781559) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
PubChem CID142781559
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
SMILESCC(C)(CC#Cc1ccccc1)C(N)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C25H30FN3O4S/c1-24(2,14-6-9-20-7-4-3-5-8-20)25(27,23(30)31)19-34(32,33)29-17-15-28(16-18-29)22-12-10-21(26)11-13-22/h3-5,7-8,10-13H,14-19,27H2,1-2H3,(H,30,31)
InChIKeyRHVBVYISECTQNA-UHFFFAOYSA-N
XLogP2.53
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781583
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-4-trimethylsilylbut-3-ynoic acid
CID 142781551
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
CID 142781556
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
N-[3,3-dimethyl-6-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylhex-5-yn-2-yl]hydroxylamine
CID 87345230
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide;N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide
CID 159121817
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,2-dimethylpropanamide
CID 18565403
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
N-[2-hydroxy-4-phenyl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbut-3-yn-2-yl]formamide
CID 154071666
N-[(4S)-2-hydroxy-4-phenyl-1-[4-[4-(2-phenylethynyl)phenyl]piperazin-1-yl]sulfonylpentan-2-yl]formamide
CID 90708234
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The IUPAC name of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid (CID 142781559) is 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid.
What is the SMILES notation for 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The canonical SMILES for 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid is CC(C)(CC#Cc1ccccc1)C(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]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
The InChIKey is RHVBVYISECTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-24(2,14-6-9-20-7-4-3-5-8-20)25(27,23(30)31)19-34(32,33)29-17-15-28(16-18-29)22-12-10-21(26)11-13-22/h3-5,7-8,10-13H,14-19,27H2,1-2H3,(H,30,31).
What are the key properties of 2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid?
2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid has a molecular weight of 487.60 g/mol, XLogP of 2.53, 7 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]-3,3-dimethyl-6-phenylhex-5-ynoic acid is sourced from PubChem (CID 142781559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).