ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate

C20H22ClNO5S — CID 135062047

IUPACethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22ClNO5S/c1-4-27-20(24)18(17(21)19(23)15-9-5-13(2)6-10-15)22-28(25,26)16-11-7-14(3)8-12-16/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyYQNCGRAAOQULQI-MSOLQXFVSA-N
MW423.92 g/mol
LogP3.00
Rot. Bonds8

About ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate

ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135062047) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135062047
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Nameethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22ClNO5S/c1-4-27-20(24)18(17(21)19(23)15-9-5-13(2)6-10-15)22-28(25,26)16-11-7-14(3)8-12-16/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyYQNCGRAAOQULQI-MSOLQXFVSA-N
XLogP3.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10883099
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
Ethyl 3-(6,7-dimethyl-5,8-dioxonaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115454
methyl (2S,3R)-3-chloro-3-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096394
methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096395
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
CID 134936455
ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate
CID 134953374
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (CID 135062047) is ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is YQNCGRAAOQULQI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-4-27-20(24)18(17(21)19(23)15-9-5-13(2)6-10-15)22-28(25,26)16-11-7-14(3)8-12-16/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 423.92 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135062047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).