3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H16ClN3O2S — CID 102548363

IUPAC3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1CCCCN1c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C13H16ClN3O2S/c1-9-4-2-3-7-17(9)10-5-6-11-12(8-10)20(18,19)16-13(14)15-11/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)
InChIKeyJHBTXVMNQNKCLL-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.77
Rot. Bonds1

About 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 102548363) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID102548363
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1CCCCN1c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C13H16ClN3O2S/c1-9-4-2-3-7-17(9)10-5-6-11-12(8-10)20(18,19)16-13(14)15-11/h5-6,8-9H,2-4,7H2,1H3,(H,15,16)
InChIKeyJHBTXVMNQNKCLL-UHFFFAOYSA-N
XLogP2.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 102548363) is 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC1CCCCN1c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2.
What is the InChIKey of 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JHBTXVMNQNKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-4-2-3-7-17(9)10-5-6-11-12(8-10)20(18,19)16-13(14)15-11/h5-6,8-9H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 313.81 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 102548363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).