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

C23H24N2O2S — CID 3485027

IUPAC2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-17(2)19-12-14-20(15-13-19)23-24-21-10-6-7-11-22(21)28(26,27)25(23)16-18-8-4-3-5-9-18/h3-15,17,23-24H,16H2,1-2H3
InChIKeyWZIBVTRPISTJNL-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.13
Rot. Bonds4

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

2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 3485027) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID3485027
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H24N2O2S/c1-17(2)19-12-14-20(15-13-19)23-24-21-10-6-7-11-22(21)28(26,27)25(23)16-18-8-4-3-5-9-18/h3-15,17,23-24H,16H2,1-2H3
InChIKeyWZIBVTRPISTJNL-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 3485027) is 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WZIBVTRPISTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-17(2)19-12-14-20(15-13-19)23-24-21-10-6-7-11-22(21)28(26,27)25(23)16-18-8-4-3-5-9-18/h3-15,17,23-24H,16H2,1-2H3.
What are the key properties of 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide?
2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 392.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-propan-2-ylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 3485027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).