[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C24H23FN2O5S — CID 55943914

IUPAC[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-11-13-19(14-12-17)26-23(28)16-32-24(29)21(15-18-7-3-2-4-8-18)27-33(30,31)22-10-6-5-9-20(22)25/h2-14,21,27H,15-16H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyDMOXRSAGUOYBCE-NRFANRHFSA-N
MW470.52 g/mol
LogP3.21
Rot. Bonds9

About [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 55943914) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID55943914
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H23FN2O5S/c1-17-11-13-19(14-12-17)26-23(28)16-32-24(29)21(15-18-7-3-2-4-8-18)27-33(30,31)22-10-6-5-9-20(22)25/h2-14,21,27H,15-16H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyDMOXRSAGUOYBCE-NRFANRHFSA-N
XLogP3.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16565795
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51549713
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 51912816
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55312229
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927425

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 55943914) is [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is DMOXRSAGUOYBCE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-17-11-13-19(14-12-17)26-23(28)16-32-24(29)21(15-18-7-3-2-4-8-18)27-33(30,31)22-10-6-5-9-20(22)25/h2-14,21,27H,15-16H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 470.52 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 55943914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).