azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol

C42H42ClN5O7S3 — CID 159333867

IUPACazane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O.CN1c2ccccc2C(N)c2ccccc2S1(=O)=O.CN1c2ccccc2C(O)c2ccccc2S1(=O)=O.N
InChIInChI=1S/C14H12ClNO2S.C14H14N2O2S.C14H13NO3S.H3N/c2*1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)19(16,17)18;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18;/h2-9,14H,1H3;2-9,14H,15H2,1H3;2-9,14,16H,1H3;1H3
InChIKeyHEZJUUDBSCAEIV-UHFFFAOYSA-N
MW860.48 g/mol
LogP7.10
Rot. Bonds

About azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol

azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (PubChem CID 159333867) has the molecular formula C42H42ClN5O7S3 and a molecular weight of 860.48 g/mol. Its IUPAC name is azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.

Molecular Properties

Compound Nameazane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
PubChem CID159333867
Molecular FormulaC42H42ClN5O7S3
Molecular Weight860.48 g/mol
Exact Mass859.19
IUPAC Nameazane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O.CN1c2ccccc2C(N)c2ccccc2S1(=O)=O.CN1c2ccccc2C(O)c2ccccc2S1(=O)=O.N
InChIInChI=1S/C14H12ClNO2S.C14H14N2O2S.C14H13NO3S.H3N/c2*1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)19(16,17)18;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18;/h2-9,14H,1H3;2-9,14H,15H2,1H3;2-9,14,16H,1H3;1H3
InChIKeyHEZJUUDBSCAEIV-UHFFFAOYSA-N
XLogP7.10
TPSA193.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.48
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
CID 146442299
1-(2-chloro-10-methyl-9,9-dioxo-9lambda6-thia-10,14-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,17-hexaen-14-yl)ethanone
CID 11164782
10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane
CID 163239941
11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
CID 10937476
3-benzyl-5-methyl-4,4-dioxo-10H-pyrazolo[5,4-c][2,1]benzothiazepin-10-ol
CID 67880824
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-amine;hydrochloride
CID 136576247
9-bromo-3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
CID 118374570
4-hydroxy-1-methyl-4H-quinoline-2,3-dione
CID 90463059
(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 125486304
4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 102192227
2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
CID 43835495

Frequently Asked Questions

What is the IUPAC name of azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The IUPAC name of azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (CID 159333867) is azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.
What is the SMILES notation for azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The canonical SMILES for azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is CN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O.CN1c2ccccc2C(N)c2ccccc2S1(=O)=O.CN1c2ccccc2C(O)c2ccccc2S1(=O)=O.N.
What is the InChIKey of azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The InChIKey is HEZJUUDBSCAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S.C14H14N2O2S.C14H13NO3S.H3N/c2*1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)19(16,17)18;1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)19(15,17)18;/h2-9,14H,1H3;2-9,14H,15H2,1H3;2-9,14,16H,1H3;1H3.
What are the key properties of azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol has a molecular weight of 860.48 g/mol, XLogP of 7.10, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;11-chloro-6-methyl-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine;6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is sourced from PubChem (CID 159333867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).