(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C14H13NO3S — CID 102102384

IUPAC(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc([C@H]2NS(=O)(=O)Oc3ccccc32)cc1
InChIInChI=1S/C14H13NO3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18-19(16,17)15-14/h2-9,14-15H,1H3/t14-/m1/s1
InChIKeyDNBWDMJQLLGKRI-CQSZACIVSA-N
MW275.33 g/mol
LogP2.31
Rot. Bonds1

About (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 102102384) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID102102384
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc([C@H]2NS(=O)(=O)Oc3ccccc32)cc1
InChIInChI=1S/C14H13NO3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18-19(16,17)15-14/h2-9,14-15H,1H3/t14-/m1/s1
InChIKeyDNBWDMJQLLGKRI-CQSZACIVSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 102102384) is (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is Cc1ccc([C@H]2NS(=O)(=O)Oc3ccccc32)cc1.
What is the InChIKey of (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is DNBWDMJQLLGKRI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18-19(16,17)15-14/h2-9,14-15H,1H3/t14-/m1/s1.
What are the key properties of (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 275.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 102102384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).