2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate

C21H26N2O6S — CID 17339028

IUPAC2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15-4-5-18(14-16(15)2)23-30(26,27)19-8-6-17(7-9-19)22-20(24)10-11-21(25)29-13-12-28-3/h4-9,14,23H,10-13H2,1-3H3,(H,22,24)
InChIKeyJJFOBMKJPNUFIS-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.01
Rot. Bonds10

About 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate

2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate (PubChem CID 17339028) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
PubChem CID17339028
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15-4-5-18(14-16(15)2)23-30(26,27)19-8-6-17(7-9-19)22-20(24)10-11-21(25)29-13-12-28-3/h4-9,14,23H,10-13H2,1-3H3,(H,22,24)
InChIKeyJJFOBMKJPNUFIS-UHFFFAOYSA-N
XLogP3.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339082
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]heptanamide
CID 54790569
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-phenylethyl 4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4946640
2-(3,5-dimethylphenoxy)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 4510841
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
CID 17338866
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 55658123
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 126414918
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954263

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate (CID 17339028) is 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate is COCCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate?
The InChIKey is JJFOBMKJPNUFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15-4-5-18(14-16(15)2)23-30(26,27)19-8-6-17(7-9-19)22-20(24)10-11-21(25)29-13-12-28-3/h4-9,14,23H,10-13H2,1-3H3,(H,22,24).
What are the key properties of 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate?
2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate has a molecular weight of 434.51 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 17339028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).