ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate

C21H28N2O4S — CID 21163325

IUPACethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCS(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-2-27-21(24)18-12-14-19(15-13-18)22-16-8-3-4-9-17-28(25,26)23-20-10-6-5-7-11-20/h5-7,10-15,22-23H,2-4,8-9,16-17H2,1H3
InChIKeyGTDYLSWBGCHVTL-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.28
Rot. Bonds12

About ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate

ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate (PubChem CID 21163325) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
PubChem CID21163325
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCS(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-2-27-21(24)18-12-14-19(15-13-18)22-16-8-3-4-9-17-28(25,26)23-20-10-6-5-7-11-20/h5-7,10-15,22-23H,2-4,8-9,16-17H2,1H3
InChIKeyGTDYLSWBGCHVTL-UHFFFAOYSA-N
XLogP4.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.28
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

1-O-ethyl 4-O-[2-(phenylsulfamoyl)ethyl] benzene-1,4-dicarboxylate
CID 174435852
ethyl 5-(phenylsulfamoyl)pentanoate
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ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
CID 139752418
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
N-(4-benzoylphenyl)butane-1-sulfonamide
CID 21486671
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
N-[4-(butylamino)phenyl]-3-phenylpropane-1-sulfonamide
CID 112980309
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
N-[4-(3-phenylpropylamino)phenyl]propane-1-sulfonamide
CID 112984765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate?
The IUPAC name of ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate (CID 21163325) is ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate.
What is the SMILES notation for ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate?
The canonical SMILES for ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate is CCOC(=O)c1ccc(NCCCCCCS(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate?
The InChIKey is GTDYLSWBGCHVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-2-27-21(24)18-12-14-19(15-13-18)22-16-8-3-4-9-17-28(25,26)23-20-10-6-5-7-11-20/h5-7,10-15,22-23H,2-4,8-9,16-17H2,1H3.
What are the key properties of ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate?
ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate has a molecular weight of 404.53 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate is sourced from PubChem (CID 21163325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).