ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate

C21H22F2N2O6S — CID 100780814

IUPACethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-2-30-19(26)12-31-17-7-5-16(6-8-17)24-20(27)21(9-10-21)25-32(28,29)13-14-3-4-15(22)11-18(14)23/h3-8,11,25H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyLZJLOYFEPAHLRO-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.50
Rot. Bonds10

About ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate

ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate (PubChem CID 100780814) has the molecular formula C21H22F2N2O6S and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
PubChem CID100780814
Molecular FormulaC21H22F2N2O6S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Nameethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H22F2N2O6S/c1-2-30-19(26)12-31-17-7-5-16(6-8-17)24-20(27)21(9-10-21)25-32(28,29)13-14-3-4-15(22)11-18(14)23/h3-8,11,25H,2,9-10,12-13H2,1H3,(H,24,27)
InChIKeyLZJLOYFEPAHLRO-UHFFFAOYSA-N
XLogP2.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[[1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate
CID 100780878
1-[(2,4-difluorophenyl)methylsulfonylamino]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
CID 100780860
1-[(4-chloro-2-fluorophenyl)methylsulfonylamino]-N-(3-chloro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 100780914
ethyl 2-[4-[[2-(2-fluorophenyl)-5-methyl-1,3-dioxane-5-carbonyl]amino]phenoxy]acetate
CID 100779783
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
ethyl 2-[3-[(3-fluorophenyl)sulfonylamino]phenoxy]acetate
CID 39340829
methyl 2-[4-[(1-aminocyclopentanecarbonyl)amino]phenoxy]acetate;hydrochloride
CID 119283545
ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
CID 161238220
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 2-[4-[[(6S)-2,6-dimethyl-1,1-dioxothiazinane-6-carbonyl]amino]phenoxy]acetate
CID 100783994
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
CID 2725562
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate (CID 100780814) is ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate?
The InChIKey is LZJLOYFEPAHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O6S/c1-2-30-19(26)12-31-17-7-5-16(6-8-17)24-20(27)21(9-10-21)25-32(28,29)13-14-3-4-15(22)11-18(14)23/h3-8,11,25H,2,9-10,12-13H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate?
ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate has a molecular weight of 468.48 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[(2,4-difluorophenyl)methylsulfonylamino]cyclopropanecarbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 100780814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).