4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H10ClN3O2S — CID 107342686

IUPAC4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(Cc2cccc(Cl)n2)c2ccccc21
InChIInChI=1S/C13H10ClN3O2S/c14-13-7-3-4-10(16-13)8-17-9-15-20(18,19)12-6-2-1-5-11(12)17/h1-7,9H,8H2
InChIKeyPBLBPAFPGRDDLW-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.47
Rot. Bonds2

About 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 107342686) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID107342686
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(Cc2cccc(Cl)n2)c2ccccc21
InChIInChI=1S/C13H10ClN3O2S/c14-13-7-3-4-10(16-13)8-17-9-15-20(18,19)12-6-2-1-5-11(12)17/h1-7,9H,8H2
InChIKeyPBLBPAFPGRDDLW-UHFFFAOYSA-N
XLogP2.47
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 107342686) is 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CN(Cc2cccc(Cl)n2)c2ccccc21.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PBLBPAFPGRDDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-13-7-3-4-10(16-13)8-17-9-15-20(18,19)12-6-2-1-5-11(12)17/h1-7,9H,8H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 307.76 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 107342686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).