ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate

C23H28N2O7S — CID 4833141

IUPACethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-3-31-23(28)19-10-12-20(13-11-19)33(29,30)25-14-4-5-22(27)32-16-21(26)24-15-18-8-6-17(2)7-9-18/h6-13,25H,3-5,14-16H2,1-2H3,(H,24,26)
InChIKeyFBEYXMJVGUBNPO-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.09
Rot. Bonds12

About ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate

ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate (PubChem CID 4833141) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
PubChem CID4833141
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Nameethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-3-31-23(28)19-10-12-20(13-11-19)33(29,30)25-14-4-5-22(27)32-16-21(26)24-15-18-8-6-17(2)7-9-18/h6-13,25H,3-5,14-16H2,1-2H3,(H,24,26)
InChIKeyFBEYXMJVGUBNPO-UHFFFAOYSA-N
XLogP2.09
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
CID 9336603
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 17192146

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate (CID 4833141) is ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate?
The InChIKey is FBEYXMJVGUBNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-3-31-23(28)19-10-12-20(13-11-19)33(29,30)25-14-4-5-22(27)32-16-21(26)24-15-18-8-6-17(2)7-9-18/h6-13,25H,3-5,14-16H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate?
ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate has a molecular weight of 476.55 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate is sourced from PubChem (CID 4833141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).