6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine

C15H23N3O2S — CID 107342600

IUPAC6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H23N3O2S/c1-15(2,11-16)9-5-6-10-18-12-17-21(19,20)14-8-4-3-7-13(14)18/h3-4,7-8,12H,5-6,9-11,16H2,1-2H3
InChIKeyIHCCISMJPBZWAW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.38
Rot. Bonds6

About 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine

6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine (PubChem CID 107342600) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
PubChem CID107342600
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
SMILESCC(C)(CN)CCCCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H23N3O2S/c1-15(2,11-16)9-5-6-10-18-12-17-21(19,20)14-8-4-3-7-13(14)18/h3-4,7-8,12H,5-6,9-11,16H2,1-2H3
InChIKeyIHCCISMJPBZWAW-UHFFFAOYSA-N
XLogP2.38
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine?
The IUPAC name of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine (CID 107342600) is 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine.
What is the SMILES notation for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine?
The canonical SMILES for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine is CC(C)(CN)CCCCN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine?
The InChIKey is IHCCISMJPBZWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2,11-16)9-5-6-10-18-12-17-21(19,20)14-8-4-3-7-13(14)18/h3-4,7-8,12H,5-6,9-11,16H2,1-2H3.
What are the key properties of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine?
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine is sourced from PubChem (CID 107342600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).