4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide

C18H20N2O2S — CID 2144870

IUPAC4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)15-10-8-14(9-11-15)12-20-13-19-23(21,22)17-7-5-4-6-16(17)20/h4-11,13H,12H2,1-3H3
InChIKeyAJANVBNAUDPWDM-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.72
Rot. Bonds2

About 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide

4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 2144870) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID2144870
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)15-10-8-14(9-11-15)12-20-13-19-23(21,22)17-7-5-4-6-16(17)20/h4-11,13H,12H2,1-3H3
InChIKeyAJANVBNAUDPWDM-UHFFFAOYSA-N
XLogP3.72
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide (CID 2144870) is 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide is CC(C)(C)c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is AJANVBNAUDPWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-18(2,3)15-10-8-14(9-11-15)12-20-13-19-23(21,22)17-7-5-4-6-16(17)20/h4-11,13H,12H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 328.44 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 2144870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).