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Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate

C28H28F4N2O8S2 — CID 164732506

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1CN(CC(=O)OCC)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C28H28F4N2O8S2/c1-3-41-25(35)17-33(43(37,38)27-21(29)11-7-12-22(27)30)15-19-9-5-6-10-20(19)16-34(18-26(36)42-4-2)44(39,40)28-23(31)13-8-14-24(28)32/h5-14H,3-4,15-18H2,1-2H3
InChIKeyMPOLVNUFGJXCQW-UHFFFAOYSA-N
MW660.66 g/mol
LogP3.75
Rot. Bonds14

About Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate

Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate (PubChem CID 164732506) has the molecular formula C28H28F4N2O8S2 and a molecular weight of 660.66 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound NameEthyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate
PubChem CID164732506
Molecular FormulaC28H28F4N2O8S2
Molecular Weight660.66 g/mol
Exact Mass660.12
IUPAC Nameethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1CN(CC(=O)OCC)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C28H28F4N2O8S2/c1-3-41-25(35)17-33(43(37,38)27-21(29)11-7-12-22(27)30)15-19-9-5-6-10-20(19)16-34(18-26(36)42-4-2)44(39,40)28-23(31)13-8-14-24(28)32/h5-14H,3-4,15-18H2,1-2H3
InChIKeyMPOLVNUFGJXCQW-UHFFFAOYSA-N
XLogP3.75
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate?
The IUPAC name of Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate (CID 164732506) is ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate?
The canonical SMILES for Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1CN(CC(=O)OCC)S(=O)(=O)c1c(F)cccc1F)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate?
The InChIKey is MPOLVNUFGJXCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O8S2/c1-3-41-25(35)17-33(43(37,38)27-21(29)11-7-12-22(27)30)15-19-9-5-6-10-20(19)16-34(18-26(36)42-4-2)44(39,40)28-23(31)13-8-14-24(28)32/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate?
Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate has a molecular weight of 660.66 g/mol, XLogP of 3.75, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 164732506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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