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

C19H19ClFNO5S — CID 135062048

IUPACethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19ClFNO5S/c1-3-27-19(24)17(16(20)18(23)13-6-8-14(21)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
InChIKeyBOFASIRPWPGJMQ-SJORKVTESA-N
MW427.88 g/mol
LogP2.83
Rot. Bonds8

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

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135062048) has the molecular formula C19H19ClFNO5S and a molecular weight of 427.88 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135062048
Molecular FormulaC19H19ClFNO5S
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC Nameethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19ClFNO5S/c1-3-27-19(24)17(16(20)18(23)13-6-8-14(21)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
InChIKeyBOFASIRPWPGJMQ-SJORKVTESA-N
XLogP2.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.83
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 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
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 (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
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 (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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (CID 135062048) is ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is BOFASIRPWPGJMQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H19ClFNO5S/c1-3-27-19(24)17(16(20)18(23)13-6-8-14(21)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-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 427.88 g/mol, XLogP of 2.83, 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-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135062048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).