dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate

C22H25NO6S — CID 102224649

IUPACdimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C)/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-15-10-12-18(13-11-15)30(26,27)23-19(17-8-6-5-7-9-17)14-16(2)20(21(24)28-3)22(25)29-4/h5-14,16,20,23H,1-4H3/b19-14+/t16-/m1/s1
InChIKeyNUQGEXZDSYYSBY-NISQSXRWSA-N
MW431.51 g/mol
LogP2.91
Rot. Bonds8

About dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate

dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate (PubChem CID 102224649) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
PubChem CID102224649
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Namedimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C)/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-15-10-12-18(13-11-15)30(26,27)23-19(17-8-6-5-7-9-17)14-16(2)20(21(24)28-3)22(25)29-4/h5-14,16,20,23H,1-4H3/b19-14+/t16-/m1/s1
InChIKeyNUQGEXZDSYYSBY-NISQSXRWSA-N
XLogP2.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.91
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,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate (CID 102224649) is dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](C)/C=C(/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
The InChIKey is NUQGEXZDSYYSBY-NISQSXRWSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15-10-12-18(13-11-15)30(26,27)23-19(17-8-6-5-7-9-17)14-16(2)20(21(24)28-3)22(25)29-4/h5-14,16,20,23H,1-4H3/b19-14+/t16-/m1/s1.
What are the key properties of dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate has a molecular weight of 431.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,2R)-4-[(4-methylphenyl)sulfonylamino]-4-phenylbut-3-en-2-yl]propanedioate is sourced from PubChem (CID 102224649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).