methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate

C16H17NO4S — CID 956298

IUPACmethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H17NO4S/c1-11-7-9-13(10-8-11)22(19,20)17-15-6-4-5-14(12(15)2)16(18)21-3/h4-10,17H,1-3H3
InChIKeyRHIIULRYLSHWDP-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate

methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 956298) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID956298
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H17NO4S/c1-11-7-9-13(10-8-11)22(19,20)17-15-6-4-5-14(12(15)2)16(18)21-3/h4-10,17H,1-3H3
InChIKeyRHIIULRYLSHWDP-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]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-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate (CID 956298) is methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is RHIIULRYLSHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-7-9-13(10-8-11)22(19,20)17-15-6-4-5-14(12(15)2)16(18)21-3/h4-10,17H,1-3H3.
What are the key properties of methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate?
methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 956298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).