[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C21H24N2O5S — CID 2412556

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-3-18-11-7-8-16(2)21(18)23-19(24)15-28-20(25)14-22-29(26,27)13-12-17-9-5-4-6-10-17/h4-13,22H,3,14-15H2,1-2H3,(H,23,24)/b13-12+
InChIKeyITFYKBKWYRVVDS-OUKQBFOZSA-N
MW416.50 g/mol
LogP2.63
Rot. Bonds9

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 2412556) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID2412556
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-3-18-11-7-8-16(2)21(18)23-19(24)15-28-20(25)14-22-29(26,27)13-12-17-9-5-4-6-10-17/h4-13,22H,3,14-15H2,1-2H3,(H,23,24)/b13-12+
InChIKeyITFYKBKWYRVVDS-OUKQBFOZSA-N
XLogP2.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 2412556) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is ITFYKBKWYRVVDS-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-18-11-7-8-16(2)21(18)23-19(24)15-28-20(25)14-22-29(26,27)13-12-17-9-5-4-6-10-17/h4-13,22H,3,14-15H2,1-2H3,(H,23,24)/b13-12+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 416.50 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2412556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).