(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

C21H25NO6S — CID 18281811

IUPAC(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25NO6S/c1-4-5-12-27-20(23)14-28-21(24)17-9-8-16(3)19(13-17)29(25,26)22-18-10-6-15(2)7-11-18/h6-11,13,22H,4-5,12,14H2,1-3H3
InChIKeyIDZFNLXUMVEWQZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.60
Rot. Bonds9

About (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate

(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 18281811) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID18281811
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCCCCOC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C21H25NO6S/c1-4-5-12-27-20(23)14-28-21(24)17-9-8-16(3)19(13-17)29(25,26)22-18-10-6-15(2)7-11-18/h6-11,13,22H,4-5,12,14H2,1-3H3
InChIKeyIDZFNLXUMVEWQZ-UHFFFAOYSA-N
XLogP3.60
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
N-(3-methoxypropyl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 17477589
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25049438
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
[2-[4-[2-(4-methylbenzoyl)oxyacetyl]oxybutoxy]-2-oxoethyl] 4-methylbenzoate
CID 90306797
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903
N-(1-methoxypropan-2-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132702510
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55398336

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 18281811) is (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is CCCCOC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is IDZFNLXUMVEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-4-5-12-27-20(23)14-28-21(24)17-9-8-16(3)19(13-17)29(25,26)22-18-10-6-15(2)7-11-18/h6-11,13,22H,4-5,12,14H2,1-3H3.
What are the key properties of (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 419.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 18281811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).