Tianeptine

C₂₁H₂₅ClN₂O₄SCAS 72797-41-2436.95 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Secondary amine Sulfonamide

Properties

Molecular formula: C₂₁H₂₅ClN₂O₄S
Molar mass: 436.95 g/mol
Exact mass: 436.1224 Da
logP: 4.19Crippen estimate
Polar surface area: 86.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 8

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P319, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tianeptine sodium30123-17-2Salt Tianeptine66981-73-5

Similar compounds

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 3,11-Dichloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepine 5,5-dioxide26638-66-452 % similar N-Fmoc-8-aminooctanoic acid126631-93-438 % similar Fmoc-7-amino-heptanoic acid127582-76-738 % similar Fmoc-6-aminohexanoic acid88574-06-538 % 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

Elsewhere

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