[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C19H18F2N2O5S — CID 24686218

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C19H18F2N2O5S/c1-13-5-7-14(8-6-13)9-10-29(26,27)22-11-18(25)28-12-17(24)23-19-15(20)3-2-4-16(19)21/h2-10,22H,11-12H2,1H3,(H,23,24)/b10-9+
InChIKeySMHANTMYDDWXFZ-MDZDMXLPSA-N
MW424.43 g/mol
LogP2.35
Rot. Bonds8

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 24686218) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID24686218
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C19H18F2N2O5S/c1-13-5-7-14(8-6-13)9-10-29(26,27)22-11-18(25)28-12-17(24)23-19-15(20)3-2-4-16(19)21/h2-10,22H,11-12H2,1H3,(H,23,24)/b10-9+
InChIKeySMHANTMYDDWXFZ-MDZDMXLPSA-N
XLogP2.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 6215997
[(4-Carbamoylphenyl)carbamoyl]methyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 16291902
[(1-Phenylethyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 16332908
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 24979320
[(2-Ethyl-6-methylphenyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 2412556
2-Oxo-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)ethyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 2536522
1-[(4-Acetamidophenyl)carbamoyl]ethyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 24979995
(Benzylcarbamoyl)methyl 2-[2-(4-methylphenyl)ethenesulfonamido]acetate
CID 16264970
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 16542530
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 24981950
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2091905

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 24686218) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is SMHANTMYDDWXFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c1-13-5-7-14(8-6-13)9-10-29(26,27)22-11-18(25)28-12-17(24)23-19-15(20)3-2-4-16(19)21/h2-10,22H,11-12H2,1H3,(H,23,24)/b10-9+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 424.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 24686218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).