chempirical

L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)

C21H31N3O4SCAS 53332-27-7421.56 g/mol

Open in Covalent MOL file
NHSOONOHOH2N
Carboxylic acidPrimary amineSulfonamideTertiary amine

Properties

Molecular formula
C21H31N3O4S
Molar mass
421.56 g/mol
Exact mass
421.2035 Da
logP
2.94Crippen estimate
Polar surface area
112.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
53332-27-7
SMILES
C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChIKey
CZUBQNQWSOLSJH-PPHPATTJSA-N
InChI
InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1

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

Work with L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)

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

Dansyl-dl-aspartic acid di(cyclohexylamm102783-64-275 % similar Dansyl-L-phenylalanine1104-36-558 % similar Dansylhydrazine33008-06-950 % similar Fmoc-lys(dansyl)-OH118584-90-048 % similar Dansyl acid4272-77-940 % similar 5-(Dimethylamino)-1-naphthalenesulfonyl fluoride34523-28-938 % similar Dansyl chloride605-65-238 % similar 21R-Argatroban121785-71-531 % similar

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

Elsewhere

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