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

C24H23Cl2NO5S2 — CID 24796902

IUPAC2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO5S2/c25-21-5-1-17(2-6-21)13-19-15-27(23(28)9-10-33-11-12-34(30,31)32)16-20(24(19)29)14-18-3-7-22(26)8-4-18/h1-8,13-14H,9-12,15-16H2,(H,30,31,32)/b19-13+,20-14+
InChIKeyZNCCDPXEQRDBCN-IWGRKNQJSA-N
MW540.49 g/mol
LogP4.88
Rot. Bonds8

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

2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (PubChem CID 24796902) has the molecular formula C24H23Cl2NO5S2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
PubChem CID24796902
Molecular FormulaC24H23Cl2NO5S2
Molecular Weight540.49 g/mol
Exact Mass539.04
IUPAC Name2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO5S2/c25-21-5-1-17(2-6-21)13-19-15-27(23(28)9-10-33-11-12-34(30,31)32)16-20(24(19)29)14-18-3-7-22(26)8-4-18/h1-8,13-14H,9-12,15-16H2,(H,30,31,32)/b19-13+,20-14+
InChIKeyZNCCDPXEQRDBCN-IWGRKNQJSA-N
XLogP4.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 54.88
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-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The IUPAC name of 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid (CID 24796902) is 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)CCSCCS(=O)(=O)O)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
The InChIKey is ZNCCDPXEQRDBCN-IWGRKNQJSA-N. The full InChI is InChI=1S/C24H23Cl2NO5S2/c25-21-5-1-17(2-6-21)13-19-15-27(23(28)9-10-33-11-12-34(30,31)32)16-20(24(19)29)14-18-3-7-22(26)8-4-18/h1-8,13-14H,9-12,15-16H2,(H,30,31,32)/b19-13+,20-14+.
What are the key properties of 2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid?
2-[3-[(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid has a molecular weight of 540.49 g/mol, XLogP of 4.88, 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-bis[(4-chlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid is sourced from PubChem (CID 24796902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).