ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate

C28H28IN5O5S — CID 169172065

IUPACethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C28H28IN5O5S/c1-2-39-28(36)26(16-20-6-4-3-5-7-20)27(35)31-23-12-8-21(9-13-23)18-34-19-24(32-33-34)17-30-40(37,38)25-14-10-22(29)11-15-25/h3-15,19,26,30H,2,16-18H2,1H3,(H,31,35)
InChIKeyOGQJFJCPYZBXJG-UHFFFAOYSA-N
MW673.53 g/mol
LogP3.77
Rot. Bonds12

About ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate

ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate (PubChem CID 169172065) has the molecular formula C28H28IN5O5S and a molecular weight of 673.53 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
PubChem CID169172065
Molecular FormulaC28H28IN5O5S
Molecular Weight673.53 g/mol
Exact Mass673.09
IUPAC Nameethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(I)cc3)nn2)cc1
InChIInChI=1S/C28H28IN5O5S/c1-2-39-28(36)26(16-20-6-4-3-5-7-20)27(35)31-23-12-8-21(9-13-23)18-34-19-24(32-33-34)17-30-40(37,38)25-14-10-22(29)11-15-25/h3-15,19,26,30H,2,16-18H2,1H3,(H,31,35)
InChIKeyOGQJFJCPYZBXJG-UHFFFAOYSA-N
XLogP3.77
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate with MolForge

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Related Compounds

methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
CID 169172121
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129
tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
CID 169172113
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946688
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate (CID 169172065) is ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(I)cc3)nn2)cc1.
What is the InChIKey of ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate?
The InChIKey is OGQJFJCPYZBXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28IN5O5S/c1-2-39-28(36)26(16-20-6-4-3-5-7-20)27(35)31-23-12-8-21(9-13-23)18-34-19-24(32-33-34)17-30-40(37,38)25-14-10-22(29)11-15-25/h3-15,19,26,30H,2,16-18H2,1H3,(H,31,35).
What are the key properties of ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate?
ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate has a molecular weight of 673.53 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 169172065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).