methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate

C17H19NO4S2 — CID 67721592

IUPACmethyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-3-9-16(10-4-13)24(20,21)23-12-11-18-15-7-5-14(6-8-15)17(19)22-2/h3-10,18H,11-12H2,1-2H3
InChIKeyVUNJOIMFOICHPP-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate

methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate (PubChem CID 67721592) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
PubChem CID67721592
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCSS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-13-3-9-16(10-4-13)24(20,21)23-12-11-18-15-7-5-14(6-8-15)17(19)22-2/h3-10,18H,11-12H2,1-2H3
InChIKeyVUNJOIMFOICHPP-UHFFFAOYSA-N
XLogP3.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.32
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

ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
CID 139752418
methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
CID 126511568
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
CID 138467835
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methyl 4-(2-aminoethylsulfonyl)benzoate
CID 66688215
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate?
The IUPAC name of methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate (CID 67721592) is methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate?
The canonical SMILES for methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate is COC(=O)c1ccc(NCCSS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate?
The InChIKey is VUNJOIMFOICHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-13-3-9-16(10-4-13)24(20,21)23-12-11-18-15-7-5-14(6-8-15)17(19)22-2/h3-10,18H,11-12H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate?
methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate has a molecular weight of 365.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate is sourced from PubChem (CID 67721592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).