ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate

C21H26N2O6S — CID 1211117

IUPACethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-5-28-20(25)15-6-8-16(9-7-15)22-19(24)14-29-17-10-12-18(13-11-17)30(26,27)23-21(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,22,24)
InChIKeyOQUQEFCEPGURGW-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.96
Rot. Bonds8

About ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate (PubChem CID 1211117) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate
PubChem CID1211117
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-5-28-20(25)15-6-8-16(9-7-15)22-19(24)14-29-17-10-12-18(13-11-17)30(26,27)23-21(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,22,24)
InChIKeyOQUQEFCEPGURGW-UHFFFAOYSA-N
XLogP2.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
Methyl 4-(3-phenoxypropanoylamino)benzoate
CID 725603
(1-Anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
Ethyl 4-{[(2-methoxyphenoxy)acetyl]amino}benzoate
CID 661259
4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944
4-(dipropylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2917766
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
Ethyl 4-({[(phenoxyacetyl)amino]carbothioyl}amino)benzoate
CID 1011235
N-(2-ethoxyphenyl)-4-methyl-3-{[(4-methylphenyl)amino]sulfonyl}benzamide
CID 1266608
ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate
CID 126695273
4-[(2-Phenoxyacetyl)amino]benzoic acid
CID 309569
Ethyl 4-(3-phenoxypropanamido)benzoate
CID 310728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate (CID 1211117) is ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate?
The InChIKey is OQUQEFCEPGURGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-5-28-20(25)15-6-8-16(9-7-15)22-19(24)14-29-17-10-12-18(13-11-17)30(26,27)23-21(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(tert-butylsulfamoyl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 1211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).