[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

C19H20FNO3S — CID 46629650

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-13-5-3-4-6-17(13)25-12-18(22)24-14(2)19(23)21-11-15-7-9-16(20)10-8-15/h3-10,14H,11-12H2,1-2H3,(H,21,23)
InChIKeyCSRXGENSLTZIQJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.47
Rot. Bonds7

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 46629650) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID46629650
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OC(C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-13-5-3-4-6-17(13)25-12-18(22)24-14(2)19(23)21-11-15-7-9-16(20)10-8-15/h3-10,14H,11-12H2,1-2H3,(H,21,23)
InChIKeyCSRXGENSLTZIQJ-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (CID 46629650) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OC(C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is CSRXGENSLTZIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-13-5-3-4-6-17(13)25-12-18(22)24-14(2)19(23)21-11-15-7-9-16(20)10-8-15/h3-10,14H,11-12H2,1-2H3,(H,21,23).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 361.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 46629650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).