8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C23H23NO3S — CID 166868976

IUPAC8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2)cc1
InChIInChI=1S/C23H23NO3S/c1-23(2,3)20-13-11-17(12-14-20)16-7-9-18(10-8-16)21-6-4-5-19-15-24-28(25,26)27-22(19)21/h4-14,24H,15H2,1-3H3
InChIKeyBTSFCAPVLUSCAG-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.04
Rot. Bonds2

About 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 166868976) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID166868976
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2)cc1
InChIInChI=1S/C23H23NO3S/c1-23(2,3)20-13-11-17(12-14-20)16-7-9-18(10-8-16)21-6-4-5-19-15-24-28(25,26)27-22(19)21/h4-14,24H,15H2,1-3H3
InChIKeyBTSFCAPVLUSCAG-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 166868976) is 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2)cc1.
What is the InChIKey of 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is BTSFCAPVLUSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-23(2,3)20-13-11-17(12-14-20)16-7-9-18(10-8-16)21-6-4-5-19-15-24-28(25,26)27-22(19)21/h4-14,24H,15H2,1-3H3.
What are the key properties of 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 393.51 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-tert-butylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 166868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).