(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide

C16H16FN3O4S2 — CID 135427976

IUPAC(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide
SMILESCC(C)N1/C(=N/S(=O)(=O)c2ccc(F)cc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-11(2)20-16(18-14-5-3-4-6-15(14)26(20,23)24)19-25(21,22)13-9-7-12(17)8-10-13/h3-11H,1-2H3,(H,18,19)
InChIKeyPIUAPRBSMLQOBP-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.40
Rot. Bonds3

About (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide

(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide (PubChem CID 135427976) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide
PubChem CID135427976
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC Name(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide
SMILESCC(C)N1/C(=N/S(=O)(=O)c2ccc(F)cc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-11(2)20-16(18-14-5-3-4-6-15(14)26(20,23)24)19-25(21,22)13-9-7-12(17)8-10-13/h3-11H,1-2H3,(H,18,19)
InChIKeyPIUAPRBSMLQOBP-UHFFFAOYSA-N
XLogP2.40
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide?
The IUPAC name of (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide (CID 135427976) is (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide?
The canonical SMILES for (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide is CC(C)N1/C(=N/S(=O)(=O)c2ccc(F)cc2)Nc2ccccc2S1(=O)=O.
What is the InChIKey of (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide?
The InChIKey is PIUAPRBSMLQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S2/c1-11(2)20-16(18-14-5-3-4-6-15(14)26(20,23)24)19-25(21,22)13-9-7-12(17)8-10-13/h3-11H,1-2H3,(H,18,19).
What are the key properties of (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide?
(NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide has a molecular weight of 397.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1,1-dioxo-2-propan-2-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 135427976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).