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

C₁₁H₁₅NO₅SCAS 80036-89-1273.30 g/mol

Open in Covalent MOL file

Ester Ether Primary amine Sulfone

Properties

Molecular formula: C₁₁H₁₅NO₅S
Molar mass: 273.30 g/mol
Exact mass: 273.0671 Da
logP: 0.86Crippen estimate
Polar surface area: 95.7 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

3 names

Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate
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-(ethylsulphonyl)-o-anisic acid71675-87-170 % similar Methyl 5-(ethylsulphonyl)-o-anisate62140-67-463 % 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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