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

C23H20ClFN2O5S — CID 51549713

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)Nc1ccccc1Cl
InChIInChI=1S/C23H20ClFN2O5S/c24-17-10-4-6-12-19(17)26-22(28)15-32-23(29)20(14-16-8-2-1-3-9-16)27-33(30,31)21-13-7-5-11-18(21)25/h1-13,20,27H,14-15H2,(H,26,28)/t20-/m0/s1
InChIKeyZOVIPYVVMBDEHT-FQEVSTJZSA-N
MW490.94 g/mol
LogP3.55
Rot. Bonds9

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

[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 51549713) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID51549713
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)Nc1ccccc1Cl
InChIInChI=1S/C23H20ClFN2O5S/c24-17-10-4-6-12-19(17)26-22(28)15-32-23(29)20(14-16-8-2-1-3-9-16)27-33(30,31)21-13-7-5-11-18(21)25/h1-13,20,27H,14-15H2,(H,26,28)/t20-/m0/s1
InChIKeyZOVIPYVVMBDEHT-FQEVSTJZSA-N
XLogP3.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16565795
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
N-(5-chloro-2-hydroxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 56581236
[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-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55944656
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
[2-(2-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 3638109

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 51549713) is [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is ZOVIPYVVMBDEHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-17-10-4-6-12-19(17)26-22(28)15-32-23(29)20(14-16-8-2-1-3-9-16)27-33(30,31)21-13-7-5-11-18(21)25/h1-13,20,27H,14-15H2,(H,26,28)/t20-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 490.94 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 51549713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).