CAS 26638-66-4|3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine|2,6-dichloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-di...

General Information

Structure

Molecular Formula

C₁₄H₁₁Cl₂NO₂S

Molecular Mass

328.21364

Exact Mass

326.98875496

Charge

InChI

InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3

InChIKey

FHICZIHQHGRZLE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2Cl)cccc1

Isomeric Smiles

S1(=O)(=O)N(c2c(C(c3c1cc(cc3)Cl)Cl)cccc2)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.6868682

LogD (pH = 7.4)

3.6868682

Log P

3.6868682

Molar Refractivity

80.6834

Polarizability

31.87289

Polar Surface Area

37.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2,6-dichloro-10-methyl-9$l^{6}-thia-10-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione 2,6-dichloro-10-methyl-9λ⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-9,9-dione

IUPAC name

Synonyms

3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide3,11-Dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepinerac 3,11-Dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-Dioxide5,8-Dichloro-11-methyldibenzo[c,f]thiazepine 10,10-dioxide

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

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