6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide

C26H21NO3S — CID 134959185

IUPAC6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc2c(c1)C(C[C@H](c1ccccc1)c1cccc3ccccc13)=NS(=O)(=O)O2
InChIInChI=1S/C26H21NO3S/c1-18-14-15-26-24(16-18)25(27-31(28,29)30-26)17-23(20-8-3-2-4-9-20)22-13-7-11-19-10-5-6-12-21(19)22/h2-16,23H,17H2,1H3/t23-/m1/s1
InChIKeyXWFQUOVDXUYDGM-HSZRJFAPSA-N
MW427.53 g/mol
LogP5.80
Rot. Bonds4

About 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide

6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 134959185) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID134959185
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc2c(c1)C(C[C@H](c1ccccc1)c1cccc3ccccc13)=NS(=O)(=O)O2
InChIInChI=1S/C26H21NO3S/c1-18-14-15-26-24(16-18)25(27-31(28,29)30-26)17-23(20-8-3-2-4-9-20)22-13-7-11-19-10-5-6-12-21(19)22/h2-16,23H,17H2,1H3/t23-/m1/s1
InChIKeyXWFQUOVDXUYDGM-HSZRJFAPSA-N
XLogP5.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 134959185) is 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide is Cc1ccc2c(c1)C(C[C@H](c1ccccc1)c1cccc3ccccc13)=NS(=O)(=O)O2.
What is the InChIKey of 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is XWFQUOVDXUYDGM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-18-14-15-26-24(16-18)25(27-31(28,29)30-26)17-23(20-8-3-2-4-9-20)22-13-7-11-19-10-5-6-12-21(19)22/h2-16,23H,17H2,1H3/t23-/m1/s1.
What are the key properties of 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 427.53 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(2R)-2-naphthalen-1-yl-2-phenylethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 134959185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).