methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

C17H16FNO4S — CID 23003571

IUPACmethyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H16FNO4S/c1-12-3-7-14(8-4-12)24(21,22)19-16-11-13(5-9-15(16)18)6-10-17(20)23-2/h3-11,19H,1-2H3/b10-6+
InChIKeyHYUSLTKTHLXMTH-UXBLZVDNSA-N
MW349.38 g/mol
LogP3.12
Rot. Bonds5

About methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 23003571) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID23003571
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Namemethyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H16FNO4S/c1-12-3-7-14(8-4-12)24(21,22)19-16-11-13(5-9-15(16)18)6-10-17(20)23-2/h3-11,19H,1-2H3/b10-6+
InChIKeyHYUSLTKTHLXMTH-UXBLZVDNSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.12
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 methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (CID 23003571) is methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(F)c(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is HYUSLTKTHLXMTH-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-12-3-7-14(8-4-12)24(21,22)19-16-11-13(5-9-15(16)18)6-10-17(20)23-2/h3-11,19H,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 349.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 23003571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).