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

C17H19NO3S — CID 155664012

IUPAC8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)14-9-7-12(8-10-14)15-6-4-5-13-11-18-22(19,20)21-16(13)15/h4-10,18H,11H2,1-3H3
InChIKeyPLHHRQHYLXUMMO-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.38
Rot. Bonds1

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

8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 155664012) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID155664012
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCC(C)(C)c1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)14-9-7-12(8-10-14)15-6-4-5-13-11-18-22(19,20)21-16(13)15/h4-10,18H,11H2,1-3H3
InChIKeyPLHHRQHYLXUMMO-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-(2-Fluorophenyl)phenyl]-3,4-dihydro-1,2$l^{6},3-benzoxathiazine 2,2-dioxide
CID 166869191
2,2-Dioxo-3,4-dihydro-6-(1,1-dimethylethyl)-8-iodo-1,2,3-benzoxathiazine
CID 12761842
4-(2,2-Dioxo-3,4-dihydro-1,2lambda6,3-benzoxathiazin-8-yl)benzonitrile
CID 155663970
8-(4-Methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155663972
8-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155663984
8-(4-Fluorophenyl)-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155663985
8-(4-Methylphenyl)-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155663994
8-[4-(4-Fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 163671230
8-[4-(4-Tert-butylphenyl)phenyl]-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 166868976
8-[3-Fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 166868985
8-[4-(4-Methoxyphenyl)phenyl]-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 166869060
8-(4-Phenylphenyl)-3,4-dihydro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 166869084

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 155664012) is 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is CC(C)(C)c1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is PLHHRQHYLXUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,3)14-9-7-12(8-10-14)15-6-4-5-13-11-18-22(19,20)21-16(13)15/h4-10,18H,11H2,1-3H3.
What are the key properties of 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 317.41 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 155664012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).