2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide

C11H8ClN3O2S — CID 118352353

IUPAC2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESO=S1(=O)Nc2cnc(Cl)cc2Nc2ccccc21
InChIInChI=1S/C11H8ClN3O2S/c12-11-5-8-9(6-13-11)15-18(16,17)10-4-2-1-3-7(10)14-8/h1-6,14-15H
InChIKeyCWSVTEBVRASEJY-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.59
Rot. Bonds

About 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide

2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide (PubChem CID 118352353) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide.

Molecular Properties

Compound Name2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide
PubChem CID118352353
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide
SMILESO=S1(=O)Nc2cnc(Cl)cc2Nc2ccccc21
InChIInChI=1S/C11H8ClN3O2S/c12-11-5-8-9(6-13-11)15-18(16,17)10-4-2-1-3-7(10)14-8/h1-6,14-15H
InChIKeyCWSVTEBVRASEJY-UHFFFAOYSA-N
XLogP2.59
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The IUPAC name of 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide (CID 118352353) is 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide.
What is the SMILES notation for 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The canonical SMILES for 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide is O=S1(=O)Nc2cnc(Cl)cc2Nc2ccccc21.
What is the InChIKey of 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide?
The InChIKey is CWSVTEBVRASEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c12-11-5-8-9(6-13-11)15-18(16,17)10-4-2-1-3-7(10)14-8/h1-6,14-15H.
What are the key properties of 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide?
2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide has a molecular weight of 281.72 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,11-dihydropyrido[3,4-c][1,2,5]benzothiadiazepine 6,6-dioxide is sourced from PubChem (CID 118352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).