bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate

C34H34N2O8S2 — CID 126492735

IUPACbis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O8S2/c37-33(43-23-31(29-17-9-3-10-18-29)35-45(39,40)25-27-13-5-1-6-14-27)21-22-34(38)44-24-32(30-19-11-4-12-20-30)36-46(41,42)26-28-15-7-2-8-16-28/h1-22,31-32,35-36H,23-26H2/b22-21+/t31-,32-/m0/s1
InChIKeyICFFMKFYXIFEMJ-QFDKVFPNSA-N
MW662.79 g/mol
LogP4.35
Rot. Bonds16

About bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate

bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate (PubChem CID 126492735) has the molecular formula C34H34N2O8S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
PubChem CID126492735
Molecular FormulaC34H34N2O8S2
Molecular Weight662.79 g/mol
Exact Mass662.18
IUPAC Namebis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O8S2/c37-33(43-23-31(29-17-9-3-10-18-29)35-45(39,40)25-27-13-5-1-6-14-27)21-22-34(38)44-24-32(30-19-11-4-12-20-30)36-46(41,42)26-28-15-7-2-8-16-28/h1-22,31-32,35-36H,23-26H2/b22-21+/t31-,32-/m0/s1
InChIKeyICFFMKFYXIFEMJ-QFDKVFPNSA-N
XLogP4.35
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126496956
1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491747
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The IUPAC name of bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate (CID 126492735) is bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1)OC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
The InChIKey is ICFFMKFYXIFEMJ-QFDKVFPNSA-N. The full InChI is InChI=1S/C34H34N2O8S2/c37-33(43-23-31(29-17-9-3-10-18-29)35-45(39,40)25-27-13-5-1-6-14-27)21-22-34(38)44-24-32(30-19-11-4-12-20-30)36-46(41,42)26-28-15-7-2-8-16-28/h1-22,31-32,35-36H,23-26H2/b22-21+/t31-,32-/m0/s1.
What are the key properties of bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate?
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate has a molecular weight of 662.79 g/mol, XLogP of 4.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).