ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate

C15H19NO5S — CID 11782329

IUPACethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCC=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO5S/c1-2-21-15(18)10-6-11-16(12-7-13-17)22(19,20)14-8-4-3-5-9-14/h3-6,8-10,13H,2,7,11-12H2,1H3/b10-6+
InChIKeyJYRDPBOFIIMGII-UXBLZVDNSA-N
MW325.39 g/mol
LogP1.39
Rot. Bonds9

About ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate

ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate (PubChem CID 11782329) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate
PubChem CID11782329
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCC=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO5S/c1-2-21-15(18)10-6-11-16(12-7-13-17)22(19,20)14-8-4-3-5-9-14/h3-6,8-10,13H,2,7,11-12H2,1H3/b10-6+
InChIKeyJYRDPBOFIIMGII-UXBLZVDNSA-N
XLogP1.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate (CID 11782329) is ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(CCC=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate?
The InChIKey is JYRDPBOFIIMGII-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-21-15(18)10-6-11-16(12-7-13-17)22(19,20)14-8-4-3-5-9-14/h3-6,8-10,13H,2,7,11-12H2,1H3/b10-6+.
What are the key properties of ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate?
ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate has a molecular weight of 325.39 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate is sourced from PubChem (CID 11782329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).