ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate

C13H17NO4S — CID 25138497

IUPACethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h4-9,14H,3,10H2,1-2H3/b5-4+
InChIKeyWYJHSSJWEDDDJH-SNAWJCMRSA-N
MW283.35 g/mol
LogP1.39
Rot. Bonds6

About ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate

ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate (PubChem CID 25138497) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate
PubChem CID25138497
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h4-9,14H,3,10H2,1-2H3/b5-4+
InChIKeyWYJHSSJWEDDDJH-SNAWJCMRSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate (CID 25138497) is ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate is CCOC(=O)/C=C/CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate?
The InChIKey is WYJHSSJWEDDDJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-13(15)5-4-10-14-19(16,17)12-8-6-11(2)7-9-12/h4-9,14H,3,10H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate?
ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate is sourced from PubChem (CID 25138497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).