2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid

C23H27N3O5S — CID 142781556

IUPAC2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
SMILESCCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C#Cc3ccccc3)C(=O)O)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-31-21-10-8-20(9-11-21)25-14-16-26(17-15-25)32(29,30)18-23(24,22(27)28)13-12-19-6-4-3-5-7-19/h3-11H,2,14-18,24H2,1H3,(H,27,28)
InChIKeyRGEZGRGXBYYSLP-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.37
Rot. Bonds7

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

2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid (PubChem CID 142781556) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
PubChem CID142781556
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid
SMILESCCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C#Cc3ccccc3)C(=O)O)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-31-21-10-8-20(9-11-21)25-14-16-26(17-15-25)32(29,30)18-23(24,22(27)28)13-12-19-6-4-3-5-7-19/h3-11H,2,14-18,24H2,1H3,(H,27,28)
InChIKeyRGEZGRGXBYYSLP-UHFFFAOYSA-N
XLogP1.37
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid?
The IUPAC name of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid (CID 142781556) is 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid.
What is the SMILES notation for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid?
The canonical SMILES for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid is CCOc1ccc(N2CCN(S(=O)(=O)CC(N)(C#Cc3ccccc3)C(=O)O)CC2)cc1.
What is the InChIKey of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid?
The InChIKey is RGEZGRGXBYYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-31-21-10-8-20(9-11-21)25-14-16-26(17-15-25)32(29,30)18-23(24,22(27)28)13-12-19-6-4-3-5-7-19/h3-11H,2,14-18,24H2,1H3,(H,27,28).
What are the key properties of 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid?
2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid has a molecular weight of 457.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylmethyl]-4-phenylbut-3-ynoic acid is sourced from PubChem (CID 142781556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).