ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate

C17H19NO4S2 — CID 139752418

IUPACethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCSS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-22-17(19)14-8-10-15(11-9-14)18-12-13-23-24(20,21)16-6-4-3-5-7-16/h3-11,18H,2,12-13H2,1H3
InChIKeyVBQAMBVNAOBUBQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.40
Rot. Bonds8

About ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate

ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate (PubChem CID 139752418) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
PubChem CID139752418
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Nameethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCSS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-22-17(19)14-8-10-15(11-9-14)18-12-13-23-24(20,21)16-6-4-3-5-7-16/h3-11,18H,2,12-13H2,1H3
InChIKeyVBQAMBVNAOBUBQ-UHFFFAOYSA-N
XLogP3.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
CID 67721592
ethyl 4-(benzenesulfonyl)benzoate
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ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
CID 21163325
ethyl benzoate;sulfuryl dichloride
CID 159512060
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
CID 158970570
CID 158970570
ethyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
CID 1303909
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate?
The IUPAC name of ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate (CID 139752418) is ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate is CCOC(=O)c1ccc(NCCSS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate?
The InChIKey is VBQAMBVNAOBUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-2-22-17(19)14-8-10-15(11-9-14)18-12-13-23-24(20,21)16-6-4-3-5-7-16/h3-11,18H,2,12-13H2,1H3.
What are the key properties of ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate?
ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate has a molecular weight of 365.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate is sourced from PubChem (CID 139752418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).