[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C26H34N2O7S — CID 16503896

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIInChI=1S/C26H34N2O7S/c1-5-6-7-16-34-21-11-9-20(10-12-21)24(29)14-15-26(31)35-18-25(30)27-23-17-22(13-8-19(23)2)36(32,33)28(3)4/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,27,30)
InChIKeySEZZQOTYLDJJQX-UHFFFAOYSA-N
MW518.63 g/mol
LogP3.96
Rot. Bonds14

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 16503896) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID16503896
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIInChI=1S/C26H34N2O7S/c1-5-6-7-16-34-21-11-9-20(10-12-21)24(29)14-15-26(31)35-18-25(30)27-23-17-22(13-8-19(23)2)36(32,33)28(3)4/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,27,30)
InChIKeySEZZQOTYLDJJQX-UHFFFAOYSA-N
XLogP3.96
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
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-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
4-methyl-3-[[4-oxo-4-(4-pentoxyphenyl)butanoyl]amino]benzamide
CID 60602890
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 4234348
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42980702
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42981383
2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7929166
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
N-[4-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethoxy]phenyl]-N,4-dimethylbenzamide
CID 39967087
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55730465

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 16503896) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is SEZZQOTYLDJJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-5-6-7-16-34-21-11-9-20(10-12-21)24(29)14-15-26(31)35-18-25(30)27-23-17-22(13-8-19(23)2)36(32,33)28(3)4/h8-13,17H,5-7,14-16,18H2,1-4H3,(H,27,30).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 518.63 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 16503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).