[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C18H20N2O6S — CID 7890743

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H20N2O6S/c1-11-5-4-6-12(2)17(11)20-16(21)10-26-18(22)14-9-13(27(19,23)24)7-8-15(14)25-3/h4-9H,10H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyFNOFMQAASSQFPI-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.75
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7890743) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7890743
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C18H20N2O6S/c1-11-5-4-6-12(2)17(11)20-16(21)10-26-18(22)14-9-13(27(19,23)24)7-8-15(14)25-3/h4-9H,10H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyFNOFMQAASSQFPI-UHFFFAOYSA-N
XLogP1.75
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 4848044
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518351
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 8569114
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468025
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890570
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7890743) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is FNOFMQAASSQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11-5-4-6-12(2)17(11)20-16(21)10-26-18(22)14-9-13(27(19,23)24)7-8-15(14)25-3/h4-9H,10H2,1-3H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 392.43 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7890743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).