diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate

C24H29NO6S — CID 46946308

IUPACdiethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H29NO6S/c1-4-30-23(26)21(24(27)31-5-2)12-9-13-22(19-10-7-6-8-11-19)25-32(28,29)20-16-14-18(3)15-17-20/h6-11,13-17,21-22,25H,4-5,12H2,1-3H3/b13-9+/t22-/m0/s1
InChIKeyKEKDFJPYFPCFSR-XAYKGCCJSA-N
MW459.56 g/mol
LogP3.70
Rot. Bonds11

About diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate

diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate (PubChem CID 46946308) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate
PubChem CID46946308
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Namediethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C24H29NO6S/c1-4-30-23(26)21(24(27)31-5-2)12-9-13-22(19-10-7-6-8-11-19)25-32(28,29)20-16-14-18(3)15-17-20/h6-11,13-17,21-22,25H,4-5,12H2,1-3H3/b13-9+/t22-/m0/s1
InChIKeyKEKDFJPYFPCFSR-XAYKGCCJSA-N
XLogP3.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate (CID 46946308) is diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate?
The InChIKey is KEKDFJPYFPCFSR-XAYKGCCJSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-4-30-23(26)21(24(27)31-5-2)12-9-13-22(19-10-7-6-8-11-19)25-32(28,29)20-16-14-18(3)15-17-20/h6-11,13-17,21-22,25H,4-5,12H2,1-3H3/b13-9+/t22-/m0/s1.
What are the key properties of diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate?
diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate has a molecular weight of 459.56 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,4S)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 46946308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).