methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate

C18H20N2O5S2 — CID 18096729

IUPACmethyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C18H20N2O5S2/c1-20(12-17(21)19-15-6-4-5-7-16(15)26-3)27(23,24)14-10-8-13(9-11-14)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyKYIZCCQUNWCTSQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.45
Rot. Bonds7

About methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate

methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate (PubChem CID 18096729) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate
PubChem CID18096729
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Namemethyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C18H20N2O5S2/c1-20(12-17(21)19-15-6-4-5-7-16(15)26-3)27(23,24)14-10-8-13(9-11-14)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyKYIZCCQUNWCTSQ-UHFFFAOYSA-N
XLogP2.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]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

2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 16623274
N-(2-fluorophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1233822
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 7510049
methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate
CID 46561757
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 40624086
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 24678182
N-(2-ethoxyphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 2196369
2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 46557395
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 126391482
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 1295912
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate (CID 18096729) is methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2SC)cc1.
What is the InChIKey of methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate?
The InChIKey is KYIZCCQUNWCTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-20(12-17(21)19-15-6-4-5-7-16(15)26-3)27(23,24)14-10-8-13(9-11-14)18(22)25-2/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate?
methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate is sourced from PubChem (CID 18096729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).