methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate

C13H18N2O5S — CID 110343407

IUPACmethyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)N(C)C
InChIInChI=1S/C13H18N2O5S/c1-15(2)21(18,19)9-8-12(16)14-11-7-5-4-6-10(11)13(17)20-3/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyPGDGITJHURJKFE-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.69
Rot. Bonds6

About methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate

methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate (PubChem CID 110343407) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
PubChem CID110343407
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCS(=O)(=O)N(C)C
InChIInChI=1S/C13H18N2O5S/c1-15(2)21(18,19)9-8-12(16)14-11-7-5-4-6-10(11)13(17)20-3/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyPGDGITJHURJKFE-UHFFFAOYSA-N
XLogP0.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(dimethylsulfamoyl)propanoylamino]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 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 2-[[2-[4-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 2603679
methyl 2-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108795775
methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
methyl 2-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916667
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate (CID 110343407) is methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)N(C)C.
What is the InChIKey of methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate?
The InChIKey is PGDGITJHURJKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(2)21(18,19)9-8-12(16)14-11-7-5-4-6-10(11)13(17)20-3/h4-7H,8-9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate?
methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate is sourced from PubChem (CID 110343407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).