methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate

C15H12BrNO5S — CID 138979023

IUPACmethyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Br)cc2)NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C15H12BrNO5S/c1-21-14(18)15(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)22-23(19,20)17-15/h2-9,17H,1H3/t15-/m1/s1
InChIKeyONVZEHWIADFADO-OAHLLOKOSA-N
MW398.23 g/mol
LogP2.09
Rot. Bonds2

About methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate

methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate (PubChem CID 138979023) has the molecular formula C15H12BrNO5S and a molecular weight of 398.23 g/mol. Its IUPAC name is methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate
PubChem CID138979023
Molecular FormulaC15H12BrNO5S
Molecular Weight398.23 g/mol
Exact Mass396.96
IUPAC Namemethyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate
SMILESCOC(=O)[C@]1(c2ccc(Br)cc2)NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C15H12BrNO5S/c1-21-14(18)15(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)22-23(19,20)17-15/h2-9,17H,1H3/t15-/m1/s1
InChIKeyONVZEHWIADFADO-OAHLLOKOSA-N
XLogP2.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate?
The IUPAC name of methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate (CID 138979023) is methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate is COC(=O)[C@]1(c2ccc(Br)cc2)NS(=O)(=O)Oc2ccccc21.
What is the InChIKey of methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate?
The InChIKey is ONVZEHWIADFADO-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H12BrNO5S/c1-21-14(18)15(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)22-23(19,20)17-15/h2-9,17H,1H3/t15-/m1/s1.
What are the key properties of methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate?
methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate has a molecular weight of 398.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-bromophenyl)-2,2-dioxo-3H-1,2λ6,3-benzoxathiazine-4-carboxylate is sourced from PubChem (CID 138979023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).