2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid

C24H25NO5S2 — CID 24796901

IUPAC2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccccc1
InChIInChI=1S/C24H25NO5S2/c26-23(11-12-31-13-14-32(28,29)30)25-17-21(15-19-7-3-1-4-8-19)24(27)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30)/b21-15+,22-16+
InChIKeyJEJKTRWJPAJVNI-YHARCJFQSA-N
MW471.60 g/mol
LogP3.58
Rot. Bonds8

About 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid

2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (PubChem CID 24796901) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
PubChem CID24796901
Molecular FormulaC24H25NO5S2
Molecular Weight471.60 g/mol
Exact Mass471.12
IUPAC Name2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccccc1
InChIInChI=1S/C24H25NO5S2/c26-23(11-12-31-13-14-32(28,29)30)25-17-21(15-19-7-3-1-4-8-19)24(27)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30)/b21-15+,22-16+
InChIKeyJEJKTRWJPAJVNI-YHARCJFQSA-N
XLogP3.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The IUPAC name of 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (CID 24796901) is 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is O=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccccc1.
What is the InChIKey of 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The InChIKey is JEJKTRWJPAJVNI-YHARCJFQSA-N. The full InChI is InChI=1S/C24H25NO5S2/c26-23(11-12-31-13-14-32(28,29)30)25-17-21(15-19-7-3-1-4-8-19)24(27)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2,(H,28,29,30)/b21-15+,22-16+.
What are the key properties of 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid has a molecular weight of 471.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 24796901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).