(1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamine

C₂₁H₂₂N₂O₂SCAS 167316-27-0366.48 g/mol

Open in Covalent MOL file

Primary amine Sulfonamide

Properties

Molecular formula: C₂₁H₂₂N₂O₂S
Molar mass: 366.48 g/mol
Exact mass: 366.1402 Da
logP: 3.71Crippen estimate
Polar surface area: 72.2 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation54.8% of notifiers

Aggregated from 84 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

167316-27-0

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)N

InChIKey

UOPFIWYXBIHPIP-SFTDATJTSA-N

InChI

InChI=1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1

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Names and synonyms

1 names

(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine

Work with (1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R,2R)-(-)-N-P-Tosyl-1,2-diphenylethylenediamine144222-34-4Enantiomer

Similar compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine13505-32-348 % similar N-Benzyl-p-toluenesulfonamide1576-37-047 % similar N-Cyclohexyl-4-toluenesulfonamide80-30-847 % similar P-Toluenesulfonylhydrazide1576-35-846 % similar Nalpha-Tosyl-L-phenylalanine chloromethyl ketone402-71-146 % similar N-(4-Aminophenyl)-4-methylbenzenesulfonamide6380-08-144 % similar 4-Methylbenzenesulfonic acid 2-[2-phenyl-1-(phenylmethyl)ethylidene]hydrazide19816-88-744 % similar N-Methyl-p-toluenesulfonamide640-61-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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