3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline

C14H12FN3O2S — CID 107342585

IUPAC3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H12FN3O2S/c15-11-5-10(6-12(16)7-11)8-18-9-17-21(19,20)14-4-2-1-3-13(14)18/h1-7,9H,8,16H2
InChIKeyPDPLWUPDDBBBEI-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.15
Rot. Bonds2

About 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline

3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline (PubChem CID 107342585) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline
PubChem CID107342585
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C14H12FN3O2S/c15-11-5-10(6-12(16)7-11)8-18-9-17-21(19,20)14-4-2-1-3-13(14)18/h1-7,9H,8,16H2
InChIKeyPDPLWUPDDBBBEI-UHFFFAOYSA-N
XLogP2.15
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine
CID 107342821
4-[(2-bromo-3-fluorophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342794
2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 115980091
5-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)pentane-1-thiol
CID 107342912
1-[2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)ethyl]pyrazol-3-amine
CID 107342559
4-[(6-chloro-2-pyridinyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342686
[4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-yl]hydrazine
CID 107342830
5-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]furan-3-carboxylic acid
CID 107342607
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylhexan-1-amine
CID 107342600
6-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)hexanehydrazide
CID 107342889
4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342651
(Z)-4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2-methylbut-2-enoic acid
CID 107342640

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline (CID 107342585) is 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline is Nc1cc(F)cc(CN2C=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline?
The InChIKey is PDPLWUPDDBBBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-11-5-10(6-12(16)7-11)8-18-9-17-21(19,20)14-4-2-1-3-13(14)18/h1-7,9H,8,16H2.
What are the key properties of 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline?
3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline has a molecular weight of 305.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 107342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).