N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide

C₁₁H₁₅Cl₂NO₂SCAS 42137-88-2296.21 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonamide

Properties

Molecular formula: C₁₁H₁₅Cl₂NO₂S
Molar mass: 296.21 g/mol
Exact mass: 295.0201 Da
Melting point: 47 °C
logP: 2.46Crippen estimate
Polar surface area: 37.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Danger

H301 Toxic if swallowed84.4% of notifiers
H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

42137-88-2

SMILES

Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1

InChIKey

PTVBBIMKLOMGSY-UHFFFAOYSA-N

InChI

InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzenesulfonamide, N,N-bis(2-chloroethyl)-4-methyl-
p-Toluenesulfonamide, N,N-bis(2-chloroethyl)-
N,N-Bis(2-chloroethyl)-p-toluenesulfonamide
NSC 49364
N,N-Bis(2-chloroethyl)-4-methylbenzensulfonamide
N,N-Bis(2-chloroethyl)-p-toluenesulphonamide

Work with N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide

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

1-[(4-Methylphenyl)sulfonyl]piperazine27106-51-066 % similar N-Tosyl-2,5-dihydropyrrole16851-72-260 % similar 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid147636-36-053 % similar 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-953 % similar 2-Chloroethyl p-toluenesulfonate80-41-149 % similar Diazald80-11-546 % similar 1-(4-Chloro-benzenesulfonyl)-piperazine16017-53-145 % similar 4-(Pyrrolidine-1-sulfonyl)aniline88327-91-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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