7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C18H21NO2S — CID 126652824

IUPAC7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)CCN3)cc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)22(20,21)11-10-19-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWJPHLVUZUFJDKM-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.85
Rot. Bonds1

About 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 126652824) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID126652824
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)CCN3)cc1
InChIInChI=1S/C18H21NO2S/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)22(20,21)11-10-19-16/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWJPHLVUZUFJDKM-UHFFFAOYSA-N
XLogP3.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 126652824) is 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is CC(C)(C)c1ccc(-c2ccc3c(c2)S(=O)(=O)CCN3)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is WJPHLVUZUFJDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-18(2,3)15-7-4-13(5-8-15)14-6-9-16-17(12-14)22(20,21)11-10-19-16/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 315.44 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 126652824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).