ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate

C29H26N2O5S — CID 23497591

IUPACethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-2-35-29(32)27(31-28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)20-24-18-19-25(21-30-24)36-37(33,34)26-16-10-5-11-17-26/h3-19,21,27H,2,20H2,1H3
InChIKeyJIIHROBDDNHNII-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.86
Rot. Bonds10

About ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate

ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate (PubChem CID 23497591) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
PubChem CID23497591
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Nameethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-2-35-29(32)27(31-28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)20-24-18-19-25(21-30-24)36-37(33,34)26-16-10-5-11-17-26/h3-19,21,27H,2,20H2,1H3
InChIKeyJIIHROBDDNHNII-UHFFFAOYSA-N
XLogP4.86
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The IUPAC name of ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate (CID 23497591) is ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate.
What is the SMILES notation for ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The canonical SMILES for ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate is CCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The InChIKey is JIIHROBDDNHNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-2-35-29(32)27(31-28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)20-24-18-19-25(21-30-24)36-37(33,34)26-16-10-5-11-17-26/h3-19,21,27H,2,20H2,1H3.
What are the key properties of ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate has a molecular weight of 514.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate is sourced from PubChem (CID 23497591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).