methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate

C15H15NO4S2 — CID 138467835

IUPACmethyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
SMILESCOC(=O)c1cccc(NSS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO4S2/c1-11-6-8-14(9-7-11)22(18,19)21-16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChIKeyHKLQXUMSLHUINX-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.23
Rot. Bonds5

About methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate

methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate (PubChem CID 138467835) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
PubChem CID138467835
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
SMILESCOC(=O)c1cccc(NSS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO4S2/c1-11-6-8-14(9-7-11)22(18,19)21-16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChIKeyHKLQXUMSLHUINX-UHFFFAOYSA-N
XLogP3.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
methyl 3-(propan-2-ylsulfanylamino)benzoate
CID 142991719
CID 70265363
CID 70265363
methyl 3-[[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886954
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 4-[2-(4-methylphenyl)sulfonylsulfanylethylamino]benzoate
CID 67721592
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
methyl 3-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999907
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate (CID 138467835) is methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate is COC(=O)c1cccc(NSS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate?
The InChIKey is HKLQXUMSLHUINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-11-6-8-14(9-7-11)22(18,19)21-16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate?
methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate has a molecular weight of 337.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate is sourced from PubChem (CID 138467835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).