7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H12N2O4S2 — CID 20961627

IUPAC7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S(=O)(Cc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=CN2
InChIInChI=1S/C14H12N2O4S2/c17-21(18,9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)22(19,20)16-10-15-13/h1-8,10H,9H2,(H,15,16)
InChIKeyRZKMXWRQIMXTJJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.80
Rot. Bonds3

About 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 20961627) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID20961627
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S(=O)(Cc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=CN2
InChIInChI=1S/C14H12N2O4S2/c17-21(18,9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)22(19,20)16-10-15-13/h1-8,10H,9H2,(H,15,16)
InChIKeyRZKMXWRQIMXTJJ-UHFFFAOYSA-N
XLogP1.80
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 20961627) is 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S(=O)(Cc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=CN2.
What is the InChIKey of 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is RZKMXWRQIMXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c17-21(18,9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)22(19,20)16-10-15-13/h1-8,10H,9H2,(H,15,16).
What are the key properties of 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 336.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 20961627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).