Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[C,F][1,2]thiazepin-11-yl)amino]-, ethyl ester

C₂₃H₂₉ClN₂O₄SCAS 66981-77-9465.01 g/mol

Open in Covalent MOL file

Aryl halide Ester Secondary amine Sulfonamide

Properties

Molecular formula: C₂₃H₂₉ClN₂O₄S
Molar mass: 465.01 g/mol
Exact mass: 464.1537 Da
logP: 4.67Crippen estimate
Polar surface area: 75.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 9

Identifiers

CAS number

66981-77-9

SMILES

CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21

InChIKey

FEFUFMZSNHPQDX-UHFFFAOYSA-N

InChI

InChI=1S/C23H29ClN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3

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Names and synonyms

2 names

Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]-, ethyl ester, S,S-dioxide
Dibenzo[c,f][1,2]thiazepine, heptanoic acid deriv.

Work with Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[C,F][1,2]thiazepin-11-yl)amino]-, ethyl ester

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

Tianeptine66981-73-575 % similar Tianeptine72797-41-275 % similar Tianeptine sodium30123-17-271 % similar 5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide26638-66-450 % similar Diethyl pimelate2050-20-633 % similar Diethyl suberate2050-23-933 % similar Ethyl 2,4-dichlorophenoxyacetate533-23-333 % similar Diethyl azelate624-17-933 % similar

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

Elsewhere

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