methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate

C17H18N2O8S2 — CID 91721090

IUPACmethyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)CS(=O)(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C17H18N2O8S2/c1-26-16(20)12-7-3-5-9-14(12)18-28(22,23)11-29(24,25)19-15-10-6-4-8-13(15)17(21)27-2/h3-10,18-19H,11H2,1-2H3
InChIKeyQXHOMCKHGOKJQY-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.40
Rot. Bonds8

About methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate

methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate (PubChem CID 91721090) has the molecular formula C17H18N2O8S2 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
PubChem CID91721090
Molecular FormulaC17H18N2O8S2
Molecular Weight442.47 g/mol
Exact Mass442.05
IUPAC Namemethyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)CS(=O)(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C17H18N2O8S2/c1-26-16(20)12-7-3-5-9-14(12)18-28(22,23)11-29(24,25)19-15-10-6-4-8-13(15)17(21)27-2/h3-10,18-19H,11H2,1-2H3
InChIKeyQXHOMCKHGOKJQY-UHFFFAOYSA-N
XLogP1.40
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 115872550
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methyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]benzoate
CID 27242666
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate (CID 91721090) is methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)CS(=O)(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate?
The InChIKey is QXHOMCKHGOKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S2/c1-26-16(20)12-7-3-5-9-14(12)18-28(22,23)11-29(24,25)19-15-10-6-4-8-13(15)17(21)27-2/h3-10,18-19H,11H2,1-2H3.
What are the key properties of methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate?
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate is sourced from PubChem (CID 91721090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).