N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide

C30H30N2O7S — CID 175442751

IUPACN-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCOc1cc(C=C2CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC(=Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30N2O7S/c1-20(33)31-25-10-12-26(13-11-25)40(35,36)32-18-23(14-21-8-6-5-7-9-21)29(34)24(19-32)15-22-16-27(37-2)30(39-4)28(17-22)38-3/h5-17H,18-19H2,1-4H3,(H,31,33)
InChIKeyAZEFDPRTKLSTQE-UHFFFAOYSA-N
MW562.64 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide

N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 175442751) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID175442751
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC NameN-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide
SMILESCOc1cc(C=C2CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC(=Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30N2O7S/c1-20(33)31-25-10-12-26(13-11-25)40(35,36)32-18-23(14-21-8-6-5-7-9-21)29(34)24(19-32)15-22-16-27(37-2)30(39-4)28(17-22)38-3/h5-17H,18-19H2,1-4H3,(H,31,33)
InChIKeyAZEFDPRTKLSTQE-UHFFFAOYSA-N
XLogP4.41
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide (CID 175442751) is N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide is COc1cc(C=C2CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC(=Cc3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is AZEFDPRTKLSTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-20(33)31-25-10-12-26(13-11-25)40(35,36)32-18-23(14-21-8-6-5-7-9-21)29(34)24(19-32)15-22-16-27(37-2)30(39-4)28(17-22)38-3/h5-17H,18-19H2,1-4H3,(H,31,33).
What are the key properties of N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide?
N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 562.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-benzylidene-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 175442751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).