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

C27H26FNO6S — CID 102224642

IUPACdimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H26FNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-7-5-4-6-8-20)17-23(19-11-13-21(28)14-12-19)25(26(30)34-2)27(31)35-3/h4-17,23,25,29H,1-3H3/b24-17+/t23-/m0/s1
InChIKeyINJYORDWMAQCIW-HHEUTOACSA-N
MW511.57 g/mol
LogP4.20
Rot. Bonds9

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

dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate (PubChem CID 102224642) has the molecular formula C27H26FNO6S and a molecular weight of 511.57 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate
PubChem CID102224642
Molecular FormulaC27H26FNO6S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Namedimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H26FNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-7-5-4-6-8-20)17-23(19-11-13-21(28)14-12-19)25(26(30)34-2)27(31)35-3/h4-17,23,25,29H,1-3H3/b24-17+/t23-/m0/s1
InChIKeyINJYORDWMAQCIW-HHEUTOACSA-N
XLogP4.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.20
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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Related Compounds

Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382852
Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
2-[(1S,2E)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506674
2-[(1S,2E)-1-(Trifluoromethyl)-3-(3-methylphenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506679
2-[(1S,3R)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)propyl]malonic acid dimethyl ester
CID 132506682
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-ylbut-3-en-2-yl]propanedioate
CID 134962092
Methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate
CID 10836885
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate
CID 23353782
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate
CID 23353793
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353901
Methyl 7-[4-[(4-fluoro-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoate
CID 134247434

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate (CID 102224642) is dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate?
The InChIKey is INJYORDWMAQCIW-HHEUTOACSA-N. The full InChI is InChI=1S/C27H26FNO6S/c1-18-9-15-22(16-10-18)36(32,33)29-24(20-7-5-4-6-8-20)17-23(19-11-13-21(28)14-12-19)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)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate?
dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate has a molecular weight of 511.57 g/mol, XLogP of 4.20, 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)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102224642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).