9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide

C14H13NO2S — CID 122641676

IUPAC9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide
SMILESCc1ccc2c(c1)Nc1ccccc1S(=O)(=O)C2
InChIInChI=1S/C14H13NO2S/c1-10-6-7-11-9-18(16,17)14-5-3-2-4-12(14)15-13(11)8-10/h2-8,15H,9H2,1H3
InChIKeyYQRNXPHMGJYBJS-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.03
Rot. Bonds

About 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide

9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide (PubChem CID 122641676) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide
PubChem CID122641676
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide
SMILESCc1ccc2c(c1)Nc1ccccc1S(=O)(=O)C2
InChIInChI=1S/C14H13NO2S/c1-10-6-7-11-9-18(16,17)14-5-3-2-4-12(14)15-13(11)8-10/h2-8,15H,9H2,1H3
InChIKeyYQRNXPHMGJYBJS-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

3-(benzylsulfanyl)-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490936
6,11-Dihydrobenzo[c][1,5]benzothiazepine
CID 826971
3-[(4-methylbenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490970
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]-1-benzothiophen-7-amine
CID 134147925
N-(3,4-difluorophenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134157216
N-(2,5-dimethylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-sulfonamide
CID 20927713
N-(4-methylphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134135315
N-(3-fluorophenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134138373
N-(3,5-dimethylphenyl)-1,1-dioxo-1-benzothiophen-7-amine
CID 134146183
1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1-benzothiophen-7-amine
CID 134147897
3-Phenyl-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 12695092
1,5-Benzothiazepin-4(5H)one, 2,3-dihydro-7-methyl-, 1,1-dioxide
CID 107438

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide?
The IUPAC name of 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide (CID 122641676) is 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide?
The canonical SMILES for 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide is Cc1ccc2c(c1)Nc1ccccc1S(=O)(=O)C2.
What is the InChIKey of 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide?
The InChIKey is YQRNXPHMGJYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10-6-7-11-9-18(16,17)14-5-3-2-4-12(14)15-13(11)8-10/h2-8,15H,9H2,1H3.
What are the key properties of 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide?
9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide has a molecular weight of 259.33 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6,11-dihydrobenzo[c][1,5]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 122641676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).