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

C19H18Cl3NO5S — CID 135062467

IUPACethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl3NO5S/c1-3-28-19(25)17(23-29(26,27)13-7-4-11(2)5-8-13)16(22)18(24)12-6-9-14(20)15(21)10-12/h4-10,16-17,23H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyCNSKAVQYTMPCNZ-SJORKVTESA-N
MW478.78 g/mol
LogP4.00
Rot. Bonds8

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

ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (PubChem CID 135062467) has the molecular formula C19H18Cl3NO5S and a molecular weight of 478.78 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
PubChem CID135062467
Molecular FormulaC19H18Cl3NO5S
Molecular Weight478.78 g/mol
Exact Mass477.00
IUPAC Nameethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl3NO5S/c1-3-28-19(25)17(23-29(26,27)13-7-4-11(2)5-8-13)16(22)18(24)12-6-9-14(20)15(21)10-12/h4-10,16-17,23H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyCNSKAVQYTMPCNZ-SJORKVTESA-N
XLogP4.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate
CID 20640801
ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 57242448
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 85414000
methyl (2R,3S)-3-chloro-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 2755301

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate (CID 135062467) is ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
The InChIKey is CNSKAVQYTMPCNZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H18Cl3NO5S/c1-3-28-19(25)17(23-29(26,27)13-7-4-11(2)5-8-13)16(22)18(24)12-6-9-14(20)15(21)10-12/h4-10,16-17,23H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate?
ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate has a molecular weight of 478.78 g/mol, XLogP of 4.00, 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-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 135062467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).