(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one

C25H19Cl2NO3S — CID 118107910

IUPAC(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14-,21-15+
InChIKeyMJTJDPWXERIXOY-TVGQLCNQSA-N
MW484.40 g/mol
LogP5.73
Rot. Bonds4

About (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one

(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one (PubChem CID 118107910) has the molecular formula C25H19Cl2NO3S and a molecular weight of 484.40 g/mol. Its IUPAC name is (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
PubChem CID118107910
Molecular FormulaC25H19Cl2NO3S
Molecular Weight484.40 g/mol
Exact Mass483.05
IUPAC Name(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14-,21-15+
InChIKeyMJTJDPWXERIXOY-TVGQLCNQSA-N
XLogP5.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one (CID 118107910) is (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one is O=C1/C(=C\c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
The InChIKey is MJTJDPWXERIXOY-TVGQLCNQSA-N. The full InChI is InChI=1S/C25H19Cl2NO3S/c26-22-10-6-18(7-11-22)14-20-16-28(32(30,31)24-4-2-1-3-5-24)17-21(25(20)29)15-19-8-12-23(27)13-9-19/h1-15H,16-17H2/b20-14-,21-15+.
What are the key properties of (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one has a molecular weight of 484.40 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 118107910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).