N-(Cyclopropylsulfonyl)-(1R,2S)-2-vinyl-1-aminocyclopropane-1-carboxamide p-toluenesulfonate

C₁₆H₂₂N₂O₆S₂CAS 1028252-16-5402.48 g/mol

Open in Covalent MOL file

Alkene Primary amine Sulfonic acid

Properties

Molecular formula: C₁₆H₂₂N₂O₆S₂
Molar mass: 402.48 g/mol
Exact mass: 402.0919 Da
logP: 1.58Crippen estimate
Polar surface area: 147.1 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 5
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

1028252-16-5

SMILES

C=C[C@@H]1C[C@]1(N)C(O)=NS(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1

InChIKey

WILXYULVXUTJDF-SOWVLMPRSA-N

InChI

InChI=1S/C9H14N2O3S.C7H8O3S/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h2,6-7H,1,3-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t6-,9-;/m1./s1

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Names and synonyms

1 names

Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1)

Work with N-(Cyclopropylsulfonyl)-(1R,2S)-2-vinyl-1-aminocyclopropane-1-carboxamide p-toluenesulfonate

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

Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1)862273-27-661 % similar P-Toluenesulfonic acid104-15-439 % similar (1R,2S)-2-Fluorocyclopropylamine p-toluenesulfonate143062-84-437 % similar P-Toluenesulfonic acid monohydrate6192-52-537 % similar Pyridinium P-toluenesulfonate24057-28-134 % similar Glycine benzyl ester p-tosylate1738-76-733 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-233 % similar L-Alanine benzyl ester tosylate42854-62-633 % similar

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

Elsewhere

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