ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate

C20H24N2O5S — CID 9336603

IUPACethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-27-20(24)17-10-12-18(13-11-17)28(25,26)22-14-6-9-19(23)21-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,22H,2,6,9,14-15H2,1H3,(H,21,23)
InChIKeyHGEAOOMXAQJPOG-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.24
Rot. Bonds10

About ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate

ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate (PubChem CID 9336603) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
PubChem CID9336603
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-27-20(24)17-10-12-18(13-11-17)28(25,26)22-14-6-9-19(23)21-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,22H,2,6,9,14-15H2,1H3,(H,21,23)
InChIKeyHGEAOOMXAQJPOG-UHFFFAOYSA-N
XLogP2.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
CID 4833141
ethyl 4-[(4-aminobutanoylamino)methyl]benzoate
CID 119302074
ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate
CID 9211647
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
N-benzyl-4-[3-(dimethylamino)propylsulfamoyl]benzamide
CID 109060284
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylsulfamoyl]benzoate
CID 9191366
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
4-[(4-fluorophenyl)sulfonylamino]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 24644992
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-(2-methylphenoxy)butanamide
CID 108759083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate (CID 9336603) is ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate?
The InChIKey is HGEAOOMXAQJPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-2-27-20(24)17-10-12-18(13-11-17)28(25,26)22-14-6-9-19(23)21-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,22H,2,6,9,14-15H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate?
ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(benzylamino)-4-oxobutyl]sulfamoyl]benzoate is sourced from PubChem (CID 9336603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).