chempirical

Tianeptine

C21H25ClN2O4SCAS 72797-41-2436.95 g/mol

Open in Covalent MOL file
NNHOOHClSOO
Aryl halideCarboxylic acidSecondary amineSulfonamide

Properties

Molecular formula
C21H25ClN2O4S
Molar mass
436.95 g/mol
Exact mass
436.1224 Da
logP
4.19Crippen estimate
Polar surface area
86.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8

Identifiers

CAS number
72797-41-2
SMILES
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIKey
JICJBGPOMZQUBB-UHFFFAOYSA-N
InChI
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)

Weigh it out

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

Names and synonyms

5 names
  • Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-
  • Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-, S,S-dioxide, (±)-
  • Dibenzo[c,f][1,2]thiazepine, heptanoic acid deriv.
  • 7-[(3-Chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
  • Coaxil

Work with Tianeptine

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

Tianeptine sodium30123-17-275 % similar Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[C,F][1,2]thiazepin-11-yl)amino]-, ethyl ester66981-77-975 % similar 5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide26638-66-452 % similar N-Fmoc-8-aminooctanoic acid126631-93-438 % similar Fmoc-7-amino-heptanoic acid127582-76-738 % similar Fmoc-5-aminopentanoic acid123622-48-036 % similar Mcpb94-81-534 % similar Fmoc-gamma-abu-oh116821-47-733 % similar

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

Same formula

Tianeptine66981-73-5

Elsewhere

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