N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine

C14H14N4O2S — CID 118046282

IUPACN,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine
SMILESCN(C)c1cccc(N2Sc3ccccc3NC23OO3)n1
InChIInChI=1S/C14H14N4O2S/c1-17(2)12-8-5-9-13(15-12)18-14(19-20-14)16-10-6-3-4-7-11(10)21-18/h3-9,16H,1-2H3
InChIKeyPNEBJRFFKWNPGO-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.66
Rot. Bonds2

About N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine

N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine (PubChem CID 118046282) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine
PubChem CID118046282
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine
SMILESCN(C)c1cccc(N2Sc3ccccc3NC23OO3)n1
InChIInChI=1S/C14H14N4O2S/c1-17(2)12-8-5-9-13(15-12)18-14(19-20-14)16-10-6-3-4-7-11(10)21-18/h3-9,16H,1-2H3
InChIKeyPNEBJRFFKWNPGO-UHFFFAOYSA-N
XLogP2.66
TPSA56.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine?
The IUPAC name of N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine (CID 118046282) is N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine.
What is the SMILES notation for N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine?
The canonical SMILES for N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine is CN(C)c1cccc(N2Sc3ccccc3NC23OO3)n1.
What is the InChIKey of N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine?
The InChIKey is PNEBJRFFKWNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-17(2)12-8-5-9-13(15-12)18-14(19-20-14)16-10-6-3-4-7-11(10)21-18/h3-9,16H,1-2H3.
What are the key properties of N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine?
N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine has a molecular weight of 302.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-spiro[4H-1,2,4-benzothiadiazine-3,3'-dioxirane]-2-ylpyridin-2-amine is sourced from PubChem (CID 118046282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).