dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate

C28H24FNO6S — CID 73212227

IUPACdimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C(C#Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24FNO6S/c1-20-9-16-24(17-10-20)37(33,34)30(26(28(32)36-3)19-27(31)35-2)25(22-7-5-4-6-8-22)18-13-21-11-14-23(29)15-12-21/h4-12,14-17,19,25H,1-3H3/b26-19+
InChIKeyJBSUNBRMLJHPND-LGUFXXKBSA-N
MW521.57 g/mol
LogP4.15
Rot. Bonds7

About dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate

dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate (PubChem CID 73212227) has the molecular formula C28H24FNO6S and a molecular weight of 521.57 g/mol. Its IUPAC name is dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate
PubChem CID73212227
Molecular FormulaC28H24FNO6S
Molecular Weight521.57 g/mol
Exact Mass521.13
IUPAC Namedimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N(C(C#Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H24FNO6S/c1-20-9-16-24(17-10-20)37(33,34)30(26(28(32)36-3)19-27(31)35-2)25(22-7-5-4-6-8-22)18-13-21-11-14-23(29)15-12-21/h4-12,14-17,19,25H,1-3H3/b26-19+
InChIKeyJBSUNBRMLJHPND-LGUFXXKBSA-N
XLogP4.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate (CID 73212227) is dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N(C(C#Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate?
The InChIKey is JBSUNBRMLJHPND-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H24FNO6S/c1-20-9-16-24(17-10-20)37(33,34)30(26(28(32)36-3)19-27(31)35-2)25(22-7-5-4-6-8-22)18-13-21-11-14-23(29)15-12-21/h4-12,14-17,19,25H,1-3H3/b26-19+.
What are the key properties of dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate?
dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate has a molecular weight of 521.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]-(4-methylphenyl)sulfonylamino]but-2-enedioate is sourced from PubChem (CID 73212227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).