[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

C19H19FN2O4S — CID 24526825

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4S/c1-27-16-5-3-2-4-15(16)19(25)26-12-18(24)22(11-10-17(21)23)14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H2,21,23)
InChIKeySPHYZWDGUCIJGI-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.61
Rot. Bonds8

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 24526825) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID24526825
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN2O4S/c1-27-16-5-3-2-4-15(16)19(25)26-12-18(24)22(11-10-17(21)23)14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H2,21,23)
InChIKeySPHYZWDGUCIJGI-UHFFFAOYSA-N
XLogP2.61
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 25481978
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 27355516
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 24526931
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 26961717
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 24526169
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 37323341
3-(N-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]anilino)propanamide
CID 37324442

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 24526825) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is SPHYZWDGUCIJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-27-16-5-3-2-4-15(16)19(25)26-12-18(24)22(11-10-17(21)23)14-8-6-13(20)7-9-14/h2-9H,10-12H2,1H3,(H2,21,23).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 390.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 24526825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).