[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

C20H21FN2O4S — CID 7812376

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-23(11-15-5-3-2-4-6-15)19(25)12-27-20(26)14-28-13-18(24)22-17-9-7-16(21)8-10-17/h2-10H,11-14H2,1H3,(H,22,24)
InChIKeyKPBNKGHGEZDWMB-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.70
Rot. Bonds9

About [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812376) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812376
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4S/c1-23(11-15-5-3-2-4-6-15)19(25)12-27-20(26)14-28-13-18(24)22-17-9-7-16(21)8-10-17/h2-10H,11-14H2,1H3,(H,22,24)
InChIKeyKPBNKGHGEZDWMB-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812295
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489236
2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719133
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
[2-[benzyl(methyl)amino]-2-oxoethyl] propanoate
CID 57155799
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
2-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31181878
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
N-benzyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 38639105
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 735299
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39076015

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812376) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is CN(Cc1ccccc1)C(=O)COC(=O)CSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is KPBNKGHGEZDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-23(11-15-5-3-2-4-6-15)19(25)12-27-20(26)14-28-13-18(24)22-17-9-7-16(21)8-10-17/h2-10H,11-14H2,1H3,(H,22,24).
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 404.46 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).