3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile

C16H13N3O2S — CID 24761520

IUPAC3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
SMILESCc1ccc2c(c1)N(Cc1cccc(C#N)c1)C=NS2(=O)=O
InChIInChI=1S/C16H13N3O2S/c1-12-5-6-16-15(7-12)19(11-18-22(16,20)21)10-14-4-2-3-13(8-14)9-17/h2-8,11H,10H2,1H3
InChIKeyVPLLOBCFGIZFBU-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.60
Rot. Bonds2

About 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile

3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile (PubChem CID 24761520) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
PubChem CID24761520
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
SMILESCc1ccc2c(c1)N(Cc1cccc(C#N)c1)C=NS2(=O)=O
InChIInChI=1S/C16H13N3O2S/c1-12-5-6-16-15(7-12)19(11-18-22(16,20)21)10-14-4-2-3-13(8-14)9-17/h2-8,11H,10H2,1H3
InChIKeyVPLLOBCFGIZFBU-UHFFFAOYSA-N
XLogP2.60
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-(4-nitrobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 24761446
3-[(1,1-dioxido-4H-1,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
CID 24761467
4-[(1,1-dioxido-4H-1,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
CID 24792913
4-(3-fluorobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2137833
4-ethyl-6-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 22588838
4-Benzyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 2137928
4-(3,5-Dimethylphenyl)-6-methyl-4H-1,4-benzothiazine-2-carbonitrile 1,1-dioxide
CID 53125468
4-[(2-Fluorophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 2138267
4-cyano-N-ethyl-N-phenylbenzenesulfonamide
CID 16385730
4-[(4-fluorophenyl)methyl]-6-methyl-4H-1lambda6,2,4-benzothiadiazine-1,1-dione
CID 22588834
4-(2-fluorobenzyl)-6-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 46369382
4-[(4-Fluorophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53009774

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile (CID 24761520) is 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile is Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)C=NS2(=O)=O.
What is the InChIKey of 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The InChIKey is VPLLOBCFGIZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-12-5-6-16-15(7-12)19(11-18-22(16,20)21)10-14-4-2-3-13(8-14)9-17/h2-8,11H,10H2,1H3.
What are the key properties of 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 24761520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).