[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate

C24H17F3N2O6S — CID 87047924

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H17F3N2O6S/c25-24(26,27)15-6-8-21(28-10-15)29-22(31)12-36-20-4-2-1-3-16(20)23(32)33-11-17(30)14-5-7-18-19(9-14)35-13-34-18/h1-10H,11-13H2,(H,28,29,31)
InChIKeyREYHGBDFXJXXMY-UHFFFAOYSA-N
MW518.47 g/mol
LogP4.60
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate (PubChem CID 87047924) has the molecular formula C24H17F3N2O6S and a molecular weight of 518.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate
PubChem CID87047924
Molecular FormulaC24H17F3N2O6S
Molecular Weight518.47 g/mol
Exact Mass518.08
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H17F3N2O6S/c25-24(26,27)15-6-8-21(28-10-15)29-22(31)12-36-20-4-2-1-3-16(20)23(32)33-11-17(30)14-5-7-18-19(9-14)35-13-34-18/h1-10H,11-13H2,(H,28,29,31)
InChIKeyREYHGBDFXJXXMY-UHFFFAOYSA-N
XLogP4.60
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate (CID 87047924) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate?
The InChIKey is REYHGBDFXJXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O6S/c25-24(26,27)15-6-8-21(28-10-15)29-22(31)12-36-20-4-2-1-3-16(20)23(32)33-11-17(30)14-5-7-18-19(9-14)35-13-34-18/h1-10H,11-13H2,(H,28,29,31).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate has a molecular weight of 518.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]sulfanylbenzoate is sourced from PubChem (CID 87047924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).