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

C13H18N4O3S — CID 107342889

IUPAC6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide
SMILESNNC(=O)CCCCCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18N4O3S/c14-16-13(18)8-2-1-5-9-17-10-15-21(19,20)12-7-4-3-6-11(12)17/h3-4,6-7,10H,1-2,5,8-9,14H2,(H,16,18)
InChIKeyPITITDPUVPEWPL-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.77
Rot. Bonds6

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

6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide (PubChem CID 107342889) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide.

Molecular Properties

Compound Name6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide
PubChem CID107342889
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide
SMILESNNC(=O)CCCCCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18N4O3S/c14-16-13(18)8-2-1-5-9-17-10-15-21(19,20)12-7-4-3-6-11(12)17/h3-4,6-7,10H,1-2,5,8-9,14H2,(H,16,18)
InChIKeyPITITDPUVPEWPL-UHFFFAOYSA-N
XLogP0.77
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
CID 107342912
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
CID 107342600
1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine
CID 107342559
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-N,N-diethylacetamide
CID 8669477
N-cyclopentyl-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22589072
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 6626159
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22589157
methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
CID 175523929
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(furan-2-yl)ethanone
CID 107342739
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(4-methoxyphenyl)ethanone
CID 7125871
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 22589161
2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine
CID 107342821

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide?
The IUPAC name of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide (CID 107342889) is 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide.
What is the SMILES notation for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide?
The canonical SMILES for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide is NNC(=O)CCCCCN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide?
The InChIKey is PITITDPUVPEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-16-13(18)8-2-1-5-9-17-10-15-21(19,20)12-7-4-3-6-11(12)17/h3-4,6-7,10H,1-2,5,8-9,14H2,(H,16,18).
What are the key properties of 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide?
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide has a molecular weight of 310.38 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide is sourced from PubChem (CID 107342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).