methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

C19H22N2O5S — CID 1108143

IUPACmethyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-13-8-7-9-14(2)18(13)21(27(4,24)25)12-17(22)20-16-11-6-5-10-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyVCACDPANXSPSHF-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 1108143) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID1108143
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-13-8-7-9-14(2)18(13)21(27(4,24)25)12-17(22)20-16-11-6-5-10-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyVCACDPANXSPSHF-UHFFFAOYSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 1108143) is methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is VCACDPANXSPSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-8-7-9-14(2)18(13)21(27(4,24)25)12-17(22)20-16-11-6-5-10-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1108143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).