ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate

C17H15ClFNO4S — CID 2819301

IUPACethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-2-24-17(21)16(11-20-14-7-5-13(19)6-8-14)25(22,23)15-9-3-12(18)4-10-15/h3-11,20H,2H2,1H3/b16-11+
InChIKeyNTGJGKASZVGABX-LFIBNONCSA-N
MW383.83 g/mol
LogP3.77
Rot. Bonds6

About ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate

ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate (PubChem CID 2819301) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
PubChem CID2819301
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Nameethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
SMILESCCOC(=O)/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-2-24-17(21)16(11-20-14-7-5-13(19)6-8-14)25(22,23)15-9-3-12(18)4-10-15/h3-11,20H,2H2,1H3/b16-11+
InChIKeyNTGJGKASZVGABX-LFIBNONCSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate (CID 2819301) is ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate is CCOC(=O)/C(=C\Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
The InChIKey is NTGJGKASZVGABX-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-2-24-17(21)16(11-20-14-7-5-13(19)6-8-14)25(22,23)15-9-3-12(18)4-10-15/h3-11,20H,2H2,1H3/b16-11+.
What are the key properties of ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate?
ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate has a molecular weight of 383.83 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-chlorophenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate is sourced from PubChem (CID 2819301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).