ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate

C32H31F3N2O6S — CID 11285082

IUPACethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1F
InChIInChI=1S/C32H31F3N2O6S/c1-4-41-32(38)20-42-31-17-26(14-15-27(31)34)43-25-12-8-22(9-13-25)18-37(19-23-10-11-24(33)16-28(23)35)30-7-5-6-29(21(30)2)36-44(3,39)40/h5-17,36H,4,18-20H2,1-3H3
InChIKeyOMGWYBXVIFAVPY-UHFFFAOYSA-N
MW628.67 g/mol
LogP6.72
Rot. Bonds13

About ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate

ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate (PubChem CID 11285082) has the molecular formula C32H31F3N2O6S and a molecular weight of 628.67 g/mol. Its IUPAC name is ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate
PubChem CID11285082
Molecular FormulaC32H31F3N2O6S
Molecular Weight628.67 g/mol
Exact Mass628.19
IUPAC Nameethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1F
InChIInChI=1S/C32H31F3N2O6S/c1-4-41-32(38)20-42-31-17-26(14-15-27(31)34)43-25-12-8-22(9-13-25)18-37(19-23-10-11-24(33)16-28(23)35)30-7-5-6-29(21(30)2)36-44(3,39)40/h5-17,36H,4,18-20H2,1-3H3
InChIKeyOMGWYBXVIFAVPY-UHFFFAOYSA-N
XLogP6.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate (CID 11285082) is ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate is CCOC(=O)COc1cc(Oc2ccc(CN(Cc3ccc(F)cc3F)c3cccc(NS(C)(=O)=O)c3C)cc2)ccc1F.
What is the InChIKey of ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate?
The InChIKey is OMGWYBXVIFAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O6S/c1-4-41-32(38)20-42-31-17-26(14-15-27(31)34)43-25-12-8-22(9-13-25)18-37(19-23-10-11-24(33)16-28(23)35)30-7-5-6-29(21(30)2)36-44(3,39)40/h5-17,36H,4,18-20H2,1-3H3.
What are the key properties of ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate?
ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate has a molecular weight of 628.67 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate is sourced from PubChem (CID 11285082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).