[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate

C21H26N2O6S — CID 42981381

IUPAC[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15(2)11-12-28-18-7-5-17(6-8-18)21(25)29-14-20(24)23-13-16-3-9-19(10-4-16)30(22,26)27/h3-10,15H,11-14H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyJZYYDFIJBHOZOH-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.23
Rot. Bonds10

About [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate

[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate (PubChem CID 42981381) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate
PubChem CID42981381
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate
SMILESCC(C)CCOc1ccc(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15(2)11-12-28-18-7-5-17(6-8-18)21(25)29-14-20(24)23-13-16-3-9-19(10-4-16)30(22,26)27/h3-10,15H,11-14H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyJZYYDFIJBHOZOH-UHFFFAOYSA-N
XLogP2.23
TPSA124.79 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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-propanoylphenoxy)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 2435086
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42981383
N-benzyl-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732905
3-(4-methylphenoxy)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 108789911
3-bromo-4-(3-methylbutoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783616
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 71820592
4-heptoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783642
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718
2-(4-sulfamoylphenoxy)ethyl 4-acetamidobenzoate
CID 34129136

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate (CID 42981381) is [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate is CC(C)CCOc1ccc(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate?
The InChIKey is JZYYDFIJBHOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15(2)11-12-28-18-7-5-17(6-8-18)21(25)29-14-20(24)23-13-16-3-9-19(10-4-16)30(22,26)27/h3-10,15H,11-14H2,1-2H3,(H,23,24)(H2,22,26,27).
What are the key properties of [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate?
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 42981381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).