4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide

C22H18FNO3S — CID 134959187

IUPAC4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccccc1[C@H](CC1=NS(=O)(=O)Oc2ccccc21)c1ccccc1F
InChIInChI=1S/C22H18FNO3S/c1-15-8-2-3-9-16(15)19(17-10-4-6-12-20(17)23)14-21-18-11-5-7-13-22(18)27-28(25,26)24-21/h2-13,19H,14H2,1H3/t19-/m0/s1
InChIKeyNXCOLRMFBTYYSH-IBGZPJMESA-N
MW395.46 g/mol
LogP4.78
Rot. Bonds4

About 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide

4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 134959187) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID134959187
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccccc1[C@H](CC1=NS(=O)(=O)Oc2ccccc21)c1ccccc1F
InChIInChI=1S/C22H18FNO3S/c1-15-8-2-3-9-16(15)19(17-10-4-6-12-20(17)23)14-21-18-11-5-7-13-22(18)27-28(25,26)24-21/h2-13,19H,14H2,1H3/t19-/m0/s1
InChIKeyNXCOLRMFBTYYSH-IBGZPJMESA-N
XLogP4.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 134959187) is 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide is Cc1ccccc1[C@H](CC1=NS(=O)(=O)Oc2ccccc21)c1ccccc1F.
What is the InChIKey of 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is NXCOLRMFBTYYSH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-15-8-2-3-9-16(15)19(17-10-4-6-12-20(17)23)14-21-18-11-5-7-13-22(18)27-28(25,26)24-21/h2-13,19H,14H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide?
4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 395.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-fluorophenyl)-2-(2-methylphenyl)ethyl]-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 134959187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).