ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate

C24H28Br2N2O7S — CID 46188789

IUPACethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(Br)c1
InChIInChI=1S/C24H28Br2N2O7S/c1-4-33-24(29)16(2)35-27-15-17-12-19(25)23(20(26)13-17)34-18-8-9-21(32-3)22(14-18)36(30,31)28-10-6-5-7-11-28/h8-9,12-16H,4-7,10-11H2,1-3H3/b27-15+
InChIKeyJIUCPQJMKLZFGY-JFLMPSFJSA-N
MW648.37 g/mol
LogP5.49
Rot. Bonds10

About ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate

ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate (PubChem CID 46188789) has the molecular formula C24H28Br2N2O7S and a molecular weight of 648.37 g/mol. Its IUPAC name is ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
PubChem CID46188789
Molecular FormulaC24H28Br2N2O7S
Molecular Weight648.37 g/mol
Exact Mass646.00
IUPAC Nameethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate
SMILESCCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(Br)c1
InChIInChI=1S/C24H28Br2N2O7S/c1-4-33-24(29)16(2)35-27-15-17-12-19(25)23(20(26)13-17)34-18-8-9-21(32-3)22(14-18)36(30,31)28-10-6-5-7-11-28/h8-9,12-16H,4-7,10-11H2,1-3H3/b27-15+
InChIKeyJIUCPQJMKLZFGY-JFLMPSFJSA-N
XLogP5.49
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate?
The IUPAC name of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate (CID 46188789) is ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate.
What is the SMILES notation for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate?
The canonical SMILES for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate is CCOC(=O)C(C)O/N=C/c1cc(Br)c(Oc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate?
The InChIKey is JIUCPQJMKLZFGY-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H28Br2N2O7S/c1-4-33-24(29)16(2)35-27-15-17-12-19(25)23(20(26)13-17)34-18-8-9-21(32-3)22(14-18)36(30,31)28-10-6-5-7-11-28/h8-9,12-16H,4-7,10-11H2,1-3H3/b27-15+.
What are the key properties of ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate?
ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate has a molecular weight of 648.37 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[3,5-dibromo-4-(4-methoxy-3-piperidin-1-ylsulfonylphenoxy)phenyl]methylideneamino]oxypropanoate is sourced from PubChem (CID 46188789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).