chempirical

Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate

C11H15NO5SCAS 80036-89-1273.30 g/mol

Open in Covalent MOL file
SOOOOOH2N
EsterEtherPrimary amineSulfone

Properties

Molecular formula
C11H15NO5S
Molar mass
273.30 g/mol
Exact mass
273.0671 Da
logP
0.86Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4

Identifiers

CAS number
80036-89-1
SMILES
CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1N
InChIKey
BBWJVKZAKHIKRQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3

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Names and synonyms

2 names
  • Benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-, methyl ester
  • Methyl 4-amino-2-methoxy-5-ethylsulfonylbenzoate

Work with Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid71675-87-170 % similar Methyl 5-(ethylsulfonyl)-2-methoxybenzoate62140-67-463 % similar Methyl 6-amino-3,4-dimethoxybenzoate26759-46-656 % similar Amisulpride71675-85-951 % similar Methyl 4-amino-2-methoxybenzoate27492-84-848 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-246 % similar Methyl 2-methoxy-5-(methylsulfonyl)benzoate63484-12-844 % similar Methyl 2-amino-3,4,5-trimethoxybenzoate5035-82-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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