methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate

C16H14FNO4S — CID 54471930

IUPACmethyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14FNO4S/c1-22-16(19)10-7-12-11-13(17)8-9-15(12)18-23(20,21)14-5-3-2-4-6-14/h2-11,18H,1H3
InChIKeyXIYSDQZSPVCMCC-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate

methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate (PubChem CID 54471930) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate
PubChem CID54471930
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Namemethyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14FNO4S/c1-22-16(19)10-7-12-11-13(17)8-9-15(12)18-23(20,21)14-5-3-2-4-6-14/h2-11,18H,1H3
InChIKeyXIYSDQZSPVCMCC-UHFFFAOYSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.81
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 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate (CID 54471930) is methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1cc(F)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate?
The InChIKey is XIYSDQZSPVCMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-22-16(19)10-7-12-11-13(17)8-9-15(12)18-23(20,21)14-5-3-2-4-6-14/h2-11,18H,1H3.
What are the key properties of methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate?
methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzenesulfonamido)-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 54471930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).