methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate

C13H13NO4S2 — CID 970871

IUPACmethyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C13H13NO4S2/c1-9-10(13(15)18-2)5-3-6-11(9)14-20(16,17)12-7-4-8-19-12/h3-8,14H,1-2H3
InChIKeyMVFTUEBLNVGGPJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate

methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 970871) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID970871
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C
InChIInChI=1S/C13H13NO4S2/c1-9-10(13(15)18-2)5-3-6-11(9)14-20(16,17)12-7-4-8-19-12/h3-8,14H,1-2H3
InChIKeyMVFTUEBLNVGGPJ-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate (CID 970871) is methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate is COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C.
What is the InChIKey of methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is MVFTUEBLNVGGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-9-10(13(15)18-2)5-3-6-11(9)14-20(16,17)12-7-4-8-19-12/h3-8,14H,1-2H3.
What are the key properties of methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate?
methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 311.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).