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

C28H28F4N2O8S2 — CID 164732506

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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Related Compounds

ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
ethyl 2-[(2,3,4,5,6-pentamethylphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3288655
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 2-[2-(2-fluorophenyl)ethyl-methylamino]acetate
CID 115257573
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608
ethyl 2-[[2-(difluoromethylsulfonyl)phenyl]sulfonyl-propylamino]acetate
CID 100675052
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N,N-dipropylacetamide
CID 113150955

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).