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

C19H19Cl2NO5S — CID 135062240

IUPACethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO5S/c1-3-27-19(24)17(16(21)18(23)13-6-8-14(20)9-7-13)22-28(25,26)15-10-4-12(2)5-11-15/h4-11,16-17,22H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyHWVHRCUPECYWCJ-SJORKVTESA-N
MW444.34 g/mol
LogP3.35
Rot. Bonds8

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

ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135062240) has the molecular formula C19H19Cl2NO5S and a molecular weight of 444.34 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135062240
Molecular FormulaC19H19Cl2NO5S
Molecular Weight444.34 g/mol
Exact Mass443.04
IUPAC Nameethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO5S/c1-3-27-19(24)17(16(21)18(23)13-6-8-14(20)9-7-13)22-28(25,26)15-10-4-12(2)5-11-15/h4-11,16-17,22H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyHWVHRCUPECYWCJ-SJORKVTESA-N
XLogP3.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.35
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 (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
methyl (2S,3R)-3-chloro-3-(2-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 11761219
1-O-ethyl 4-O-methyl (2R,3S)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]butanedioate
CID 134922139
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061567
ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062047
ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062241
ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062467
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 135062646

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (CID 135062240) is ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is HWVHRCUPECYWCJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H19Cl2NO5S/c1-3-27-19(24)17(16(21)18(23)13-6-8-14(20)9-7-13)22-28(25,26)15-10-4-12(2)5-11-15/h4-11,16-17,22H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 444.34 g/mol, XLogP of 3.35, 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-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135062240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).