[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C20H20F3N3O6S — CID 24979320

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C20H20F3N3O6S/c1-12-3-5-13(6-4-12)25-16(27)10-26(2)17(28)11-32-18(29)9-24-33(30,31)15-8-7-14(21)19(22)20(15)23/h3-8,24H,9-11H2,1-2H3,(H,25,27)
InChIKeyQKNWIYUOJVRNGX-UHFFFAOYSA-N
MW487.46 g/mol
LogP1.33
Rot. Bonds9

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 24979320) has the molecular formula C20H20F3N3O6S and a molecular weight of 487.46 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID24979320
Molecular FormulaC20H20F3N3O6S
Molecular Weight487.46 g/mol
Exact Mass487.10
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C20H20F3N3O6S/c1-12-3-5-13(6-4-12)25-16(27)10-26(2)17(28)11-32-18(29)9-24-33(30,31)15-8-7-14(21)19(22)20(15)23/h3-8,24H,9-11H2,1-2H3,(H,25,27)
InChIKeyQKNWIYUOJVRNGX-UHFFFAOYSA-N
XLogP1.33
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 24979320) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is QKNWIYUOJVRNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6S/c1-12-3-5-13(6-4-12)25-16(27)10-26(2)17(28)11-32-18(29)9-24-33(30,31)15-8-7-14(21)19(22)20(15)23/h3-8,24H,9-11H2,1-2H3,(H,25,27).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 487.46 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24979320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).