3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H14N2O2S — CID 23274881

IUPAC3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CC=CCC2)Nc2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)14-13(15-18)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15)
InChIKeyPDFBFCQONBXWNB-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.56
Rot. Bonds1

About 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 23274881) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID23274881
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C2CC=CCC2)Nc2ccccc21
InChIInChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)14-13(15-18)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15)
InChIKeyPDFBFCQONBXWNB-UHFFFAOYSA-N
XLogP2.56
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 23274881) is 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(C2CC=CCC2)Nc2ccccc21.
What is the InChIKey of 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PDFBFCQONBXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-18(17)12-9-5-4-8-11(12)14-13(15-18)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2,(H,14,15).
What are the key properties of 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 262.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 23274881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).