3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H13ClN2O2S — CID 23274677

IUPAC3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C11H13ClN2O2S/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)17(15,16)14-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyBEJBGZQDPLQIJG-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.90
Rot. Bonds2

About 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 23274677) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID23274677
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C11H13ClN2O2S/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)17(15,16)14-11/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyBEJBGZQDPLQIJG-UHFFFAOYSA-N
XLogP2.90
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 23274677) is 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCC(C)C1=NS(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BEJBGZQDPLQIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-3-7(2)11-13-9-5-4-8(12)6-10(9)17(15,16)14-11/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 272.76 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-chloro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 23274677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).