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

C27H27NO6S — CID 102224648

IUPACdimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO6S/c1-19-14-16-22(17-15-19)35(31,32)28-24(21-12-8-5-9-13-21)18-23(20-10-6-4-7-11-20)25(26(29)33-2)27(30)34-3/h4-18,23,25,28H,1-3H3/b24-18+/t23-/m0/s1
InChIKeyOBXFJCJAGQBHOL-MPPWSMNASA-N
MW493.58 g/mol
LogP4.06
Rot. Bonds9

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

dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 102224648) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID102224648
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Namedimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO6S/c1-19-14-16-22(17-15-19)35(31,32)28-24(21-12-8-5-9-13-21)18-23(20-10-6-4-7-11-20)25(26(29)33-2)27(30)34-3/h4-18,23,25,28H,1-3H3/b24-18+/t23-/m0/s1
InChIKeyOBXFJCJAGQBHOL-MPPWSMNASA-N
XLogP4.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.06
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
Dimethyl 2-[2-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]propanedioate
CID 53384221
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
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
Methyl 3-(((4-methylphenyl)sulfinyl)amino)-3-phenylbutanoate
CID 380835
Methyl 4-[4-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]phenyl]butanoate
CID 139640733
methyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 10667858

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate (CID 102224648) is dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is OBXFJCJAGQBHOL-MPPWSMNASA-N. The full InChI is InChI=1S/C27H27NO6S/c1-19-14-16-22(17-15-19)35(31,32)28-24(21-12-8-5-9-13-21)18-23(20-10-6-4-7-11-20)25(26(29)33-2)27(30)34-3/h4-18,23,25,28H,1-3H3/b24-18+/t23-/m0/s1.
What are the key properties of dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate?
dimethyl 2-[(E,1R)-3-[(4-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 493.58 g/mol, XLogP of 4.06, 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-methylphenyl)sulfonylamino]-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102224648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).