2-(Propane-2-sulfonyl)aniline

C₉H₁₃NO₂SCAS 76697-50-2199.27 g/mol

Open in Covalent MOL file

Primary amine Sulfone

Properties

Molecular formula: C₉H₁₃NO₂S
Molar mass: 199.27 g/mol
Exact mass: 199.0667 Da
logP: 1.45Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H312 Harmful in contact with skin40% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled40% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

76697-50-2

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1N

InChIKey

GMLAMRMKROYXNZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

1-Amino-2-(isopropylsulphonyl)benzene

Work with 2-(Propane-2-sulfonyl)aniline

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

2-Aminobenzenesulfonamide3306-62-550 % similar Orthanilic acid88-21-148 % similar 2-(Phenylsulfonyl)aniline4273-98-747 % similar 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide70693-59-345 % similar Phenyl 2-aminobenzenesulfonate68227-69-043 % similar 2-Amino-N-ethyl-N-phenylbenzenesulfonamide81-10-740 % similar 2-Isopropylaniline643-28-739 % similar 1,2-Phenylenediamine sulfate74710-09-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Ethyl-o-toluenesulfonamide1077-56-1 Ethyl 2-amino-4,5-dimethyl3-thenoate4815-24-1 tert-Butyl N-(thiophen-2-yl)carbamate56267-50-6 N-Ethyl-4-methylbenzenesulfonamide80-39-7

Elsewhere

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