11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

C17H18ClNO4S — CID 10937476

IUPAC11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESCOCCOCN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18ClNO4S/c1-22-10-11-23-12-19-15-8-4-2-6-13(15)17(18)14-7-3-5-9-16(14)24(19,20)21/h2-9,17H,10-12H2,1H3
InChIKeyUMBOYDFYDRKFGF-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.14
Rot. Bonds5

About 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide

11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide (PubChem CID 10937476) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
PubChem CID10937476
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
SMILESCOCCOCN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18ClNO4S/c1-22-10-11-23-12-19-15-8-4-2-6-13(15)17(18)14-7-3-5-9-16(14)24(19,20)21/h2-9,17H,10-12H2,1H3
InChIKeyUMBOYDFYDRKFGF-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2-chlorophenyl)-3-hydroperoxy-3H-1,2-benzothiazole 1,1-dioxide
CID 43835495
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
1-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3-dihydro-1H-indene
CID 104565875
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
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
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
2-(3,4-dimethoxyphenyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831020
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111

Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide (CID 10937476) is 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide is COCCOCN1c2ccccc2C(Cl)c2ccccc2S1(=O)=O.
What is the InChIKey of 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is UMBOYDFYDRKFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-22-10-11-23-12-19-15-8-4-2-6-13(15)17(18)14-7-3-5-9-16(14)24(19,20)21/h2-9,17H,10-12H2,1H3.
What are the key properties of 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide?
11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 367.85 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-(2-methoxyethoxymethyl)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 10937476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).