methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate

C16H18N2O6S2 — CID 8519727

IUPACmethyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2C(=O)OC)ccc1C
InChIInChI=1S/C16H18N2O6S2/c1-11-8-9-12(10-15(11)25(20,21)17-2)18-26(22,23)14-7-5-4-6-13(14)16(19)24-3/h4-10,17-18H,1-3H3
InChIKeyLPEFCUFMXPPNJL-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.49
Rot. Bonds6

About methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate

methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate (PubChem CID 8519727) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
PubChem CID8519727
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC Namemethyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2C(=O)OC)ccc1C
InChIInChI=1S/C16H18N2O6S2/c1-11-8-9-12(10-15(11)25(20,21)17-2)18-26(22,23)14-7-5-4-6-13(14)16(19)24-3/h4-10,17-18H,1-3H3
InChIKeyLPEFCUFMXPPNJL-UHFFFAOYSA-N
XLogP1.49
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
5-[(2-fluorophenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519696
methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
CID 3796788
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
CID 3685003
methyl 2-[(4-iodo-2-methylphenyl)sulfamoyl]benzoate
CID 5102720
methyl 2-[(4-cyclopentyloxyphenyl)sulfamoyl]benzoate
CID 55572892
methyl 2-[[5-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]amino]benzoate
CID 113020658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate (CID 8519727) is methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate is CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2C(=O)OC)ccc1C.
What is the InChIKey of methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate?
The InChIKey is LPEFCUFMXPPNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-11-8-9-12(10-15(11)25(20,21)17-2)18-26(22,23)14-7-5-4-6-13(14)16(19)24-3/h4-10,17-18H,1-3H3.
What are the key properties of methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate?
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate has a molecular weight of 398.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 8519727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).