[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C19H18F3NO8S — CID 16519826

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCOc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C19H18F3NO8S/c1-28-13-6-10(7-14(29-2)19(13)30-3)12(24)9-31-16(25)8-23-32(26,27)15-5-4-11(20)17(21)18(15)22/h4-7,23H,8-9H2,1-3H3
InChIKeyHCUANTGSJZLMKR-UHFFFAOYSA-N
MW477.41 g/mol
LogP1.83
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 16519826) has the molecular formula C19H18F3NO8S and a molecular weight of 477.41 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID16519826
Molecular FormulaC19H18F3NO8S
Molecular Weight477.41 g/mol
Exact Mass477.07
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCOc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C19H18F3NO8S/c1-28-13-6-10(7-14(29-2)19(13)30-3)12(24)9-31-16(25)8-23-32(26,27)15-5-4-11(20)17(21)18(15)22/h4-7,23H,8-9H2,1-3H3
InChIKeyHCUANTGSJZLMKR-UHFFFAOYSA-N
XLogP1.83
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25047570
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 18208030
ethyl 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 54921408
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(2,6-difluorophenyl)sulfonylamino]acetate
CID 7956270
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4831684
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-(4-fluorophenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2355431
N-(3,4-dimethoxyphenyl)-4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzamide
CID 17469437
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969951
2,3,4-trifluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502000
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 16519826) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is COc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is HCUANTGSJZLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO8S/c1-28-13-6-10(7-14(29-2)19(13)30-3)12(24)9-31-16(25)8-23-32(26,27)15-5-4-11(20)17(21)18(15)22/h4-7,23H,8-9H2,1-3H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 477.41 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 16519826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).