methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate

C13H19N2O8PS — CID 11794926

IUPACmethyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(=O)NCP(=O)(OC)OC
InChIInChI=1S/C13H19N2O8PS/c1-21-13(17)10-6-4-5-7-11(10)25(19,20)15-8-12(16)14-9-24(18,22-2)23-3/h4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeySTEURVPQDKVQDH-UHFFFAOYSA-N
MW394.34 g/mol
LogP0.31
Rot. Bonds9

About methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate

methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate (PubChem CID 11794926) has the molecular formula C13H19N2O8PS and a molecular weight of 394.34 g/mol. Its IUPAC name is methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate
PubChem CID11794926
Molecular FormulaC13H19N2O8PS
Molecular Weight394.34 g/mol
Exact Mass394.06
IUPAC Namemethyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(=O)NCP(=O)(OC)OC
InChIInChI=1S/C13H19N2O8PS/c1-21-13(17)10-6-4-5-7-11(10)25(19,20)15-8-12(16)14-9-24(18,22-2)23-3/h4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKeySTEURVPQDKVQDH-UHFFFAOYSA-N
XLogP0.31
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-anilino-2-oxoethyl)sulfamoyl]benzoate
CID 12857942
methyl 2-(2-aminoethylsulfamoyl)benzoate
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CID 62662795
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
methyl 2-[(2-aminoacetyl)sulfamoyl]benzoate
CID 68846024
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 103835697
methyl 2-[(propanoylamino)sulfamoyl]benzoate
CID 8505481
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate (CID 11794926) is methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCC(=O)NCP(=O)(OC)OC.
What is the InChIKey of methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate?
The InChIKey is STEURVPQDKVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O8PS/c1-21-13(17)10-6-4-5-7-11(10)25(19,20)15-8-12(16)14-9-24(18,22-2)23-3/h4-7,15H,8-9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate?
methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate has a molecular weight of 394.34 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(dimethoxyphosphorylmethylamino)-2-oxoethyl]sulfamoyl]benzoate is sourced from PubChem (CID 11794926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).