[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C21H26N2O6S — CID 34131828

IUPAC[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O6S/c1-3-4-5-13-22-20(24)15-29-21(25)16-7-6-8-19(14-16)30(26,27)23-17-9-11-18(28-2)12-10-17/h6-12,14,23H,3-5,13,15H2,1-2H3,(H,22,24)
InChIKeyRQMOUQRRTNCEMZ-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.96
Rot. Bonds11

About [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 34131828) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID34131828
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O6S/c1-3-4-5-13-22-20(24)15-29-21(25)16-7-6-8-19(14-16)30(26,27)23-17-9-11-18(28-2)12-10-17/h6-12,14,23H,3-5,13,15H2,1-2H3,(H,22,24)
InChIKeyRQMOUQRRTNCEMZ-UHFFFAOYSA-N
XLogP2.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.96
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-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607642
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
N-butyl-3-[(4-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 17480264
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 26593268
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
methyl 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109757
methyl 4-[[3-(butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 109062626
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 34131828) is [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is CCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is RQMOUQRRTNCEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-3-4-5-13-22-20(24)15-29-21(25)16-7-6-8-19(14-16)30(26,27)23-17-9-11-18(28-2)12-10-17/h6-12,14,23H,3-5,13,15H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 34131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).