(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C21H25NO7S — CID 16569078

IUPAC(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1
InChIInChI=1S/C21H25NO7S/c1-4-5-14-28-20(23)15-29-21(24)16-10-12-17(13-11-16)30(25,26)22(2)18-8-6-7-9-19(18)27-3/h6-13H,4-5,14-15H2,1-3H3
InChIKeyBMGMZJLZDBUEFD-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.02
Rot. Bonds10

About (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 16569078) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID16569078
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1
InChIInChI=1S/C21H25NO7S/c1-4-5-14-28-20(23)15-29-21(24)16-10-12-17(13-11-16)30(25,26)22(2)18-8-6-7-9-19(18)27-3/h6-13H,4-5,14-15H2,1-3H3
InChIKeyBMGMZJLZDBUEFD-UHFFFAOYSA-N
XLogP3.02
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3254854
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2434865
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
N-hexyl-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 8886328
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
[2-(3-acetylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317196
(3-methylphenyl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18205883
N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-[3-(methylamino)propyl]benzamide
CID 119433863

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 16569078) is (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is CCCCOC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1.
What is the InChIKey of (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is BMGMZJLZDBUEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-4-5-14-28-20(23)15-29-21(24)16-10-12-17(13-11-16)30(25,26)22(2)18-8-6-7-9-19(18)27-3/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 435.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 16569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).