7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C12H18N2O2S — CID 169226824

IUPAC7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)NC(CC(C)C)N2
InChIInChI=1S/C12H18N2O2S/c1-8(2)6-12-13-10-5-4-9(3)7-11(10)17(15,16)14-12/h4-5,7-8,12-14H,6H2,1-3H3
InChIKeyPXQKMISJBQLDGT-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.07
Rot. Bonds2

About 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 169226824) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID169226824
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)NC(CC(C)C)N2
InChIInChI=1S/C12H18N2O2S/c1-8(2)6-12-13-10-5-4-9(3)7-11(10)17(15,16)14-12/h4-5,7-8,12-14H,6H2,1-3H3
InChIKeyPXQKMISJBQLDGT-UHFFFAOYSA-N
XLogP2.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 169226824) is 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)NC(CC(C)C)N2.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PXQKMISJBQLDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(2)6-12-13-10-5-4-9(3)7-11(10)17(15,16)14-12/h4-5,7-8,12-14H,6H2,1-3H3.
What are the key properties of 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 169226824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).