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

C28H29NO7S — CID 102224653

IUPACdimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-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(OC)cc1)c1ccccc1
InChIInChI=1S/C28H29NO7S/c1-19-10-16-23(17-11-19)37(32,33)29-25(21-12-14-22(34-2)15-13-21)18-24(20-8-6-5-7-9-20)26(27(30)35-3)28(31)36-4/h5-18,24,26,29H,1-4H3/b25-18+/t24-/m0/s1
InChIKeyJZVUNSMHKCDYMK-XSICDPOBSA-N
MW523.61 g/mol
LogP4.07
Rot. Bonds10

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

dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate (PubChem CID 102224653) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
PubChem CID102224653
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Namedimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-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(OC)cc1)c1ccccc1
InChIInChI=1S/C28H29NO7S/c1-19-10-16-23(17-11-19)37(32,33)29-25(21-12-14-22(34-2)15-13-21)18-24(20-8-6-5-7-9-20)26(27(30)35-3)28(31)36-4/h5-18,24,26,29H,1-4H3/b25-18+/t24-/m0/s1
InChIKeyJZVUNSMHKCDYMK-XSICDPOBSA-N
XLogP4.07
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E,2S)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfonylamino]but-3-en-2-yl]propanedioate
CID 162539811
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305
N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide
CID 71490225
N-[2,2-bis(4-methoxyphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 122398695
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 102027950
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate (CID 102224653) is dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-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(OC)cc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
The InChIKey is JZVUNSMHKCDYMK-XSICDPOBSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-19-10-16-23(17-11-19)37(32,33)29-25(21-12-14-22(34-2)15-13-21)18-24(20-8-6-5-7-9-20)26(27(30)35-3)28(31)36-4/h5-18,24,26,29H,1-4H3/b25-18+/t24-/m0/s1.
What are the key properties of dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate?
dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate has a molecular weight of 523.61 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).