5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine

C14H21N3O2S — CID 58429255

IUPAC5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine
SMILESCCCCCCNc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-5-9-16-12-8-6-7-11-10-20(18,19)17-14(15)13(11)12/h6-8,16H,2-5,9-10H2,1H3,(H2,15,17)
InChIKeyVRBQIZVCEUFXPS-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.23
Rot. Bonds6

About 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine

5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine (PubChem CID 58429255) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine.

Molecular Properties

Compound Name5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine
PubChem CID58429255
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine
SMILESCCCCCCNc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-5-9-16-12-8-6-7-11-10-20(18,19)17-14(15)13(11)12/h6-8,16H,2-5,9-10H2,1H3,(H2,15,17)
InChIKeyVRBQIZVCEUFXPS-UHFFFAOYSA-N
XLogP2.23
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine?
The IUPAC name of 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine (CID 58429255) is 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine.
What is the SMILES notation for 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine?
The canonical SMILES for 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine is CCCCCCNc1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine?
The InChIKey is VRBQIZVCEUFXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-4-5-9-16-12-8-6-7-11-10-20(18,19)17-14(15)13(11)12/h6-8,16H,2-5,9-10H2,1H3,(H2,15,17).
What are the key properties of 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine?
5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine has a molecular weight of 295.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine is sourced from PubChem (CID 58429255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).