8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C16H17NO4S — CID 155663972

IUPAC8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCOc1c(C)cc(-c2cccc3c2OS(=O)(=O)NC3)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-13(8-11(2)15(10)20-3)14-6-4-5-12-9-17-22(18,19)21-16(12)14/h4-8,17H,9H2,1-3H3
InChIKeyVXRPGUVHZHTERV-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.71
Rot. Bonds2

About 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 155663972) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID155663972
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCOc1c(C)cc(-c2cccc3c2OS(=O)(=O)NC3)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-13(8-11(2)15(10)20-3)14-6-4-5-12-9-17-22(18,19)21-16(12)14/h4-8,17H,9H2,1-3H3
InChIKeyVXRPGUVHZHTERV-UHFFFAOYSA-N
XLogP2.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 155663972) is 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is COc1c(C)cc(-c2cccc3c2OS(=O)(=O)NC3)cc1C.
What is the InChIKey of 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is VXRPGUVHZHTERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-7-13(8-11(2)15(10)20-3)14-6-4-5-12-9-17-22(18,19)21-16(12)14/h4-8,17H,9H2,1-3H3.
What are the key properties of 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 319.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxy-3,5-dimethylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 155663972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).