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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Related Compounds

(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667054
(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 7901030
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
4-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 120558840
N-butan-2-yl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5108976
(2R)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-(4-methylphenoxy)propanamide
CID 97070489
ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1364440

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).