dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate

C31H32INO6S — CID 138978467

IUPACdimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate
SMILESCOC(=O)C(CCC=C/C=C/c1ccccc1)(Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1I)C(=O)OC
InChIInChI=1S/C31H32INO6S/c1-23-17-19-26(20-18-23)40(36,37)33-27-16-11-15-25(28(27)32)22-31(29(34)38-2,30(35)39-3)21-10-5-4-7-12-24-13-8-6-9-14-24/h4-9,11-20,33H,10,21-22H2,1-3H3/b5-4?,12-7+
InChIKeyFBVNOJXJEOEEQF-MXRWVBCXSA-N
MW673.57 g/mol
LogP6.33
Rot. Bonds12

About dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate

dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate (PubChem CID 138978467) has the molecular formula C31H32INO6S and a molecular weight of 673.57 g/mol. Its IUPAC name is dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate
PubChem CID138978467
Molecular FormulaC31H32INO6S
Molecular Weight673.57 g/mol
Exact Mass673.10
IUPAC Namedimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate
SMILESCOC(=O)C(CCC=C/C=C/c1ccccc1)(Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1I)C(=O)OC
InChIInChI=1S/C31H32INO6S/c1-23-17-19-26(20-18-23)40(36,37)33-27-16-11-15-25(28(27)32)22-31(29(34)38-2,30(35)39-3)21-10-5-4-7-12-24-13-8-6-9-14-24/h4-9,11-20,33H,10,21-22H2,1-3H3/b5-4?,12-7+
InChIKeyFBVNOJXJEOEEQF-MXRWVBCXSA-N
XLogP6.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(4-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797143
Azane;[4-[3-methoxy-2-methoxycarbonyl-3-oxo-2-[(3-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 49797144
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382852
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
CID 54434755
Dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
CID 135078428
ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
CID 155932061
3-[4-[(2-Fluoro-5-methylphenyl)sulfamoyl]phenyl]propanoate
CID 9236289
Methyl 3-[4-[(5-fluoro-2-iodophenyl)sulfamoyl]phenyl]propanoate
CID 16124795
[4-[3-Methoxy-2-methoxycarbonyl-3-oxo-2-[(4-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 44414325
[4-[3-Methoxy-2-methoxycarbonyl-3-oxo-2-[(3-sulfamoylphenyl)methyl]propyl]phenyl]sulfamic acid
CID 44414352
dimethyl 2-[(E,1R)-1-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enyl]propanedioate
CID 102224642
dimethyl 2-[(E,1R)-3-(2-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
CID 102224654

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate (CID 138978467) is dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate is COC(=O)C(CCC=C/C=C/c1ccccc1)(Cc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1I)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate?
The InChIKey is FBVNOJXJEOEEQF-MXRWVBCXSA-N. The full InChI is InChI=1S/C31H32INO6S/c1-23-17-19-26(20-18-23)40(36,37)33-27-16-11-15-25(28(27)32)22-31(29(34)38-2,30(35)39-3)21-10-5-4-7-12-24-13-8-6-9-14-24/h4-9,11-20,33H,10,21-22H2,1-3H3/b5-4?,12-7+.
What are the key properties of dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate?
dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate has a molecular weight of 673.57 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate is sourced from PubChem (CID 138978467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).