dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate

C27H26ClNO6S — CID 102224651

IUPACdimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H26ClNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-11-13-21(28)14-12-20)17-23(19-7-5-4-6-8-19)25(26(30)34-2)27(31)35-3/h4-17,23,25,29H,1-3H3/b24-17+/t23-/m0/s1
InChIKeyABGWVENCYXIBQJ-HHEUTOACSA-N
MW528.03 g/mol
LogP4.71
Rot. Bonds9

About dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate

dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate (PubChem CID 102224651) has the molecular formula C27H26ClNO6S and a molecular weight of 528.03 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
PubChem CID102224651
Molecular FormulaC27H26ClNO6S
Molecular Weight528.03 g/mol
Exact Mass527.12
IUPAC Namedimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H26ClNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-11-13-21(28)14-12-20)17-23(19-7-5-4-6-8-19)25(26(30)34-2)27(31)35-3/h4-17,23,25,29H,1-3H3/b24-17+/t23-/m0/s1
InChIKeyABGWVENCYXIBQJ-HHEUTOACSA-N
XLogP4.71
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate (CID 102224651) is dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The InChIKey is ABGWVENCYXIBQJ-HHEUTOACSA-N. The full InChI is InChI=1S/C27H26ClNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-11-13-21(28)14-12-20)17-23(19-7-5-4-6-8-19)25(26(30)34-2)27(31)35-3/h4-17,23,25,29H,1-3H3/b24-17+/t23-/m0/s1.
What are the key properties of dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate has a molecular weight of 528.03 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102224651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).