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

C24H22F2N2O5S — CID 16565795

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(F)c1
InChIInChI=1S/C24H22F2N2O5S/c1-16-11-12-20(19(26)13-16)27-23(29)15-33-24(30)21(14-17-7-3-2-4-8-17)28-34(31,32)22-10-6-5-9-18(22)25/h2-13,21,28H,14-15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyWBQJRRADTHFQSC-NRFANRHFSA-N
MW488.51 g/mol
LogP3.34
Rot. Bonds9

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 16565795) has the molecular formula C24H22F2N2O5S and a molecular weight of 488.51 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID16565795
Molecular FormulaC24H22F2N2O5S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(F)c1
InChIInChI=1S/C24H22F2N2O5S/c1-16-11-12-20(19(26)13-16)27-23(29)15-33-24(30)21(14-17-7-3-2-4-8-17)28-34(31,32)22-10-6-5-9-18(22)25/h2-13,21,28H,14-15H2,1H3,(H,27,29)/t21-/m0/s1
InChIKeyWBQJRRADTHFQSC-NRFANRHFSA-N
XLogP3.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
[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
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
[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
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-(2-fluoro-4-methylphenyl)acetamide
CID 24605187
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
N-(3-amino-2-methylpropyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide;hydrochloride
CID 119997361
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55944656

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 16565795) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is WBQJRRADTHFQSC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F2N2O5S/c1-16-11-12-20(19(26)13-16)27-23(29)15-33-24(30)21(14-17-7-3-2-4-8-17)28-34(31,32)22-10-6-5-9-18(22)25/h2-13,21,28H,14-15H2,1H3,(H,27,29)/t21-/m0/s1.
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 488.51 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 16565795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).