[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

C25H21FN2O6S — CID 42106704

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O6S/c26-17-7-5-16(6-8-17)12-27-23(29)13-32-25(31)19-3-1-2-4-22(19)35-14-24(30)28-18-9-10-20-21(11-18)34-15-33-20/h1-11H,12-15H2,(H,27,29)(H,28,30)
InChIKeyLILRQAXJALAXHJ-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.76
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106704) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106704
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccc(F)cc1
InChIInChI=1S/C25H21FN2O6S/c26-17-7-5-16(6-8-17)12-27-23(29)13-32-25(31)19-3-1-2-4-22(19)35-14-24(30)28-18-9-10-20-21(11-18)34-15-33-20/h1-11H,12-15H2,(H,27,29)(H,28,30)
InChIKeyLILRQAXJALAXHJ-UHFFFAOYSA-N
XLogP3.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 17429171
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 27953399
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
(1-phenylpyrazol-4-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 24577146
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate (CID 42106704) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is LILRQAXJALAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c26-17-7-5-16(6-8-17)12-27-23(29)13-32-25(31)19-3-1-2-4-22(19)35-14-24(30)28-18-9-10-20-21(11-18)34-15-33-20/h1-11H,12-15H2,(H,27,29)(H,28,30).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 496.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).