ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate

C13H16ClNO4S — CID 107650781

IUPACethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)CCCl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-2-19-13(16)8-5-11-3-6-12(7-4-11)15-20(17,18)10-9-14/h3-8,15H,2,9-10H2,1H3/b8-5+
InChIKeyYZIUOCHSMYGVTA-VMPITWQZSA-N
MW317.79 g/mol
LogP2.24
Rot. Bonds7

About ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate

ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate (PubChem CID 107650781) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
PubChem CID107650781
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Nameethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NS(=O)(=O)CCCl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-2-19-13(16)8-5-11-3-6-12(7-4-11)15-20(17,18)10-9-14/h3-8,15H,2,9-10H2,1H3/b8-5+
InChIKeyYZIUOCHSMYGVTA-VMPITWQZSA-N
XLogP2.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate (CID 107650781) is ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NS(=O)(=O)CCCl)cc1.
What is the InChIKey of ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate?
The InChIKey is YZIUOCHSMYGVTA-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-19-13(16)8-5-11-3-6-12(7-4-11)15-20(17,18)10-9-14/h3-8,15H,2,9-10H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate has a molecular weight of 317.79 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2-chloroethylsulfonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 107650781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).