[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C18H18FNO3S — CID 7355052

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C18H18FNO3S/c1-12-7-9-14(10-8-12)20-18(22)13(2)23-17(21)11-24-16-6-4-3-5-15(16)19/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyCMIQJCOFSRFEMO-CYBMUJFWSA-N
MW347.41 g/mol
LogP3.80
Rot. Bonds6

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355052) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355052
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C18H18FNO3S/c1-12-7-9-14(10-8-12)20-18(22)13(2)23-17(21)11-24-16-6-4-3-5-15(16)19/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyCMIQJCOFSRFEMO-CYBMUJFWSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354993
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977391
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977630
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889784
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977664
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000828
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355052) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccccc2F)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is CMIQJCOFSRFEMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-7-9-14(10-8-12)20-18(22)13(2)23-17(21)11-24-16-6-4-3-5-15(16)19/h3-10,13H,11H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 347.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).