2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

C22H22N2O4S — CID 4197889

IUPAC2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C22H22N2O4S/c1-27-19-13-12-17(14-20(19)28-2)22-23-18-10-6-7-11-21(18)29(25,26)24(22)15-16-8-4-3-5-9-16/h3-14,22-23H,15H2,1-2H3
InChIKeyKNGWSXWCSRCXNK-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.02
Rot. Bonds5

About 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide

2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 4197889) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID4197889
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCOc1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C22H22N2O4S/c1-27-19-13-12-17(14-20(19)28-2)22-23-18-10-6-7-11-21(18)29(25,26)24(22)15-16-8-4-3-5-9-16/h3-14,22-23H,15H2,1-2H3
InChIKeyKNGWSXWCSRCXNK-UHFFFAOYSA-N
XLogP4.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 4197889) is 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is COc1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OC.
What is the InChIKey of 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is KNGWSXWCSRCXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-19-13-12-17(14-20(19)28-2)22-23-18-10-6-7-11-21(18)29(25,26)24(22)15-16-8-4-3-5-9-16/h3-14,22-23H,15H2,1-2H3.
What are the key properties of 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 410.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3,4-dimethoxyphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 4197889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).