ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

C54H61Br5F2N4O10S — CID 159951049

IUPACethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C)cc1.CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CBr.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CC
InChIInChI=1S/C16H16Br2FNO2.C15H13Br3FNO2.C12H17NO2.C11H15NO4S/c1-3-12-13(16(21)22-4-2)14(17)15(18)20(12)9-10-5-7-11(19)8-6-10;1-2-22-15(21)12-11(7-16)20(14(18)13(12)17)8-9-3-5-10(19)6-4-9;1-3-15-12(14)9-13-8-11-6-4-10(2)5-7-11;1-3-16-11(13)8-12-17(14,15)10-6-4-9(2)5-7-10/h5-8H,3-4,9H2,1-2H3;3-6H,2,7-8H2,1H3;4-7,13H,3,8-9H2,1-2H3;4-7,12H,3,8H2,1-2H3
InChIKeyOCCRJAABPSKNFA-UHFFFAOYSA-N
MW1395.68 g/mol
LogP12.70
Rot. Bonds20

About ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate

ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 159951049) has the molecular formula C54H61Br5F2N4O10S and a molecular weight of 1395.68 g/mol. Its IUPAC name is ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID159951049
Molecular FormulaC54H61Br5F2N4O10S
Molecular Weight1395.68 g/mol
Exact Mass1390.00
IUPAC Nameethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNCc1ccc(C)cc1.CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CBr.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CC
InChIInChI=1S/C16H16Br2FNO2.C15H13Br3FNO2.C12H17NO2.C11H15NO4S/c1-3-12-13(16(21)22-4-2)14(17)15(18)20(12)9-10-5-7-11(19)8-6-10;1-2-22-15(21)12-11(7-16)20(14(18)13(12)17)8-9-3-5-10(19)6-4-9;1-3-15-12(14)9-13-8-11-6-4-10(2)5-7-11;1-3-16-11(13)8-12-17(14,15)10-6-4-9(2)5-7-10/h5-8H,3-4,9H2,1-2H3;3-6H,2,7-8H2,1H3;4-7,13H,3,8-9H2,1-2H3;4-7,12H,3,8H2,1-2H3
InChIKeyOCCRJAABPSKNFA-UHFFFAOYSA-N
XLogP12.70
TPSA173.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.68
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954223
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57017783
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 4-[[2-[(4-chlorophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725585
ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
CID 15445508
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 159951049) is ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is CCOC(=O)CNCc1ccc(C)cc1.CCOC(=O)CNS(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CBr.CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1CC.
What is the InChIKey of ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is OCCRJAABPSKNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO2.C15H13Br3FNO2.C12H17NO2.C11H15NO4S/c1-3-12-13(16(21)22-4-2)14(17)15(18)20(12)9-10-5-7-11(19)8-6-10;1-2-22-15(21)12-11(7-16)20(14(18)13(12)17)8-9-3-5-10(19)6-4-9;1-3-15-12(14)9-13-8-11-6-4-10(2)5-7-11;1-3-16-11(13)8-12-17(14,15)10-6-4-9(2)5-7-10/h5-8H,3-4,9H2,1-2H3;3-6H,2,7-8H2,1H3;4-7,13H,3,8-9H2,1-2H3;4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate?
ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 1395.68 g/mol, XLogP of 12.70, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 159951049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).