[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C23H28N2O7S — CID 4833159

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-2-3-4-15-31-19-9-5-17(6-10-19)21(26)13-14-23(28)32-16-22(27)25-18-7-11-20(12-8-18)33(24,29)30/h5-12H,2-4,13-16H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyBRFSQUTXUPLCEP-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.05
Rot. Bonds13

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 4833159) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID4833159
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28N2O7S/c1-2-3-4-15-31-19-9-5-17(6-10-19)21(26)13-14-23(28)32-16-22(27)25-18-7-11-20(12-8-18)33(24,29)30/h5-12H,2-4,13-16H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyBRFSQUTXUPLCEP-UHFFFAOYSA-N
XLogP3.05
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(4-pentoxyphenyl)-N-(4-sulfamoylphenyl)butanamide
CID 2121886
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42981383
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503896
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 4833159) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is BRFSQUTXUPLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-2-3-4-15-31-19-9-5-17(6-10-19)21(26)13-14-23(28)32-16-22(27)25-18-7-11-20(12-8-18)33(24,29)30/h5-12H,2-4,13-16H2,1H3,(H,25,27)(H2,24,29,30).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 476.55 g/mol, XLogP of 3.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 4833159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).