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

C19H19BrClNO5S — CID 135062241

IUPACethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrClNO5S/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
InChIKeyFTRAUMXSPRGZNQ-SJORKVTESA-N
MW488.79 g/mol
LogP3.46
Rot. Bonds8

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

ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135062241) has the molecular formula C19H19BrClNO5S and a molecular weight of 488.79 g/mol. Its IUPAC name is ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135062241
Molecular FormulaC19H19BrClNO5S
Molecular Weight488.79 g/mol
Exact Mass486.99
IUPAC Nameethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrClNO5S/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
InChIKeyFTRAUMXSPRGZNQ-SJORKVTESA-N
XLogP3.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.79
LogP ≤ 53.46
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
2-(4-bromophenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1619914
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
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)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062240
tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135064586
Ethyl 3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101797892
ethyl (2S)-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101946867
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 85414000

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (CID 135062241) is ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is FTRAUMXSPRGZNQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H19BrClNO5S/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)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 488.79 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-4-(4-bromophenyl)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135062241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).