methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate

C17H15F2NO6S — CID 14722307

IUPACmethyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate
SMILESCOC(=O)/C=C/Oc1ccc(Oc2ccc(F)cc2F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H15F2NO6S/c1-24-17(21)7-8-25-12-4-6-16(14(10-12)20-27(2,22)23)26-15-5-3-11(18)9-13(15)19/h3-10,20H,1-2H3/b8-7+
InChIKeyBIXJKKWOMDMUOX-BQYQJAHWSA-N
MW399.37 g/mol
LogP3.19
Rot. Bonds7

About methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate

methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate (PubChem CID 14722307) has the molecular formula C17H15F2NO6S and a molecular weight of 399.37 g/mol. Its IUPAC name is methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate
PubChem CID14722307
Molecular FormulaC17H15F2NO6S
Molecular Weight399.37 g/mol
Exact Mass399.06
IUPAC Namemethyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate
SMILESCOC(=O)/C=C/Oc1ccc(Oc2ccc(F)cc2F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H15F2NO6S/c1-24-17(21)7-8-25-12-4-6-16(14(10-12)20-27(2,22)23)26-15-5-3-11(18)9-13(15)19/h3-10,20H,1-2H3/b8-7+
InChIKeyBIXJKKWOMDMUOX-BQYQJAHWSA-N
XLogP3.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate (CID 14722307) is methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate is COC(=O)/C=C/Oc1ccc(Oc2ccc(F)cc2F)c(NS(C)(=O)=O)c1.
What is the InChIKey of methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate?
The InChIKey is BIXJKKWOMDMUOX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15F2NO6S/c1-24-17(21)7-8-25-12-4-6-16(14(10-12)20-27(2,22)23)26-15-5-3-11(18)9-13(15)19/h3-10,20H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate?
methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate has a molecular weight of 399.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2,4-difluorophenoxy)-3-(methanesulfonamido)phenoxy]prop-2-enoate is sourced from PubChem (CID 14722307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).