3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C13H12N2O3S — CID 46833097

IUPAC3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3NS2(=O)=O)c1
InChIInChI=1S/C13H12N2O3S/c1-18-11-6-4-5-10(9-11)15-13-8-3-2-7-12(13)14-19(15,16)17/h2-9,14H,1H3
InChIKeyVUSUSHJHBJWCMY-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.50
Rot. Bonds2

About 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 46833097) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID46833097
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3NS2(=O)=O)c1
InChIInChI=1S/C13H12N2O3S/c1-18-11-6-4-5-10(9-11)15-13-8-3-2-7-12(13)14-19(15,16)17/h2-9,14H,1H3
InChIKeyVUSUSHJHBJWCMY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 46833097) is 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is COc1cccc(N2c3ccccc3NS2(=O)=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is VUSUSHJHBJWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-11-6-4-5-10(9-11)15-13-8-3-2-7-12(13)14-19(15,16)17/h2-9,14H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 276.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 46833097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).