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

C19H20ClNO5S — CID 135061257

IUPACethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyQDHATIUCKOBQLS-SJORKVTESA-N
MW409.89 g/mol
LogP2.70
Rot. Bonds8

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

ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 135061257) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
PubChem CID135061257
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Nameethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyQDHATIUCKOBQLS-SJORKVTESA-N
XLogP2.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.70
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 3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-oxopropanoate
CID 102346900
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10883099
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
CID 10904822
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
CID 11003258
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
CID 101053119
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
methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134919067

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (CID 135061257) is ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is QDHATIUCKOBQLS-SJORKVTESA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-3-26-19(23)17(16(20)18(22)14-7-5-4-6-8-14)21-27(24,25)15-11-9-13(2)10-12-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 409.89 g/mol, XLogP of 2.70, 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-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 135061257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).