chempirical

5-[3,4-Dihydro-2(1H)-isoquinolinyl]-2-(methylsulfonyl)aniline

C16H18N2O2SCAS 1220028-87-4302.39 g/mol

Open in Covalent MOL file
SOONH2N
Primary amineSulfoneTertiary amine

Properties

Molecular formula
C16H18N2O2S
Molar mass
302.39 g/mol
Exact mass
302.1089 Da
logP
2.24Crippen estimate
Polar surface area
63.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
1220028-87-4
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)N2CCC3=CC=CC=C3C2)N
InChIKey
XXNNNQPJHAMRSM-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2O2S/c1-21(19,20)16-7-6-14(10-15(16)17)18-9-8-12-4-2-3-5-13(12)11-18/h2-7,10H,8-9,11,17H2,1H3

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Work with 5-[3,4-Dihydro-2(1H)-isoquinolinyl]-2-(methylsulfonyl)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

5-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)benzenamine1220039-24-671 % similar 4-(Methylsulfonyl)-N1,N1-dipropyl-1,3-benzenediamine1220033-60-262 % similar N1-Ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)-1,3-benzenediamine1220033-84-061 % similar N1-Benzyl-N1-methyl-4-(methylsulfonyl)-1,3-benzenediamine1220028-73-858 % similar 1-[3-Amino-4-(methylsulfonyl)phenyl]-4-piperidinol1219957-10-457 % similar 4-[3-Amino-4-(methylsulfonyl)phenyl]-2-piperazinone1220039-18-853 % similar 5-(2-Ethyl-1-piperidinyl)-2-(methylsulfonyl)benzenamine1220021-46-448 % similar N1-Cyclohexyl-N1-ethyl-4-(methylsulfonyl)-1,3-benzenediamine1220017-67-347 % similar

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

Same formula

5-(2,3-Dihydro-1H-indol-1-yl)-2-(ethylsulfonyl)-phenylamine1219976-14-3 5-[3,4-Dihydro-1(2H)-quinolinyl]-2-(methylsulfonyl)aniline1220039-20-2

Elsewhere

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