N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C11H14ClN3O2S — CID 135443492

IUPACN-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14ClN3O2S/c1-11(2,3)14-10-13-8-5-4-7(12)6-9(8)18(16,17)15-10/h4-6H,1-3H3,(H2,13,14,15)
InChIKeyNPFSOWHUNNYVIL-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.20
Rot. Bonds

About N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135443492) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound NameN-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135443492
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC NameN-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(C)(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C11H14ClN3O2S/c1-11(2,3)14-10-13-8-5-4-7(12)6-9(8)18(16,17)15-10/h4-6H,1-3H3,(H2,13,14,15)
InChIKeyNPFSOWHUNNYVIL-UHFFFAOYSA-N
XLogP2.20
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135443492) is N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(C)(C)/N=C1\Nc2ccc(Cl)cc2S(=O)(=O)N1.
What is the InChIKey of N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is NPFSOWHUNNYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-11(2,3)14-10-13-8-5-4-7(12)6-9(8)18(16,17)15-10/h4-6H,1-3H3,(H2,13,14,15).
What are the key properties of N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 287.77 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135443492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).