8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C19H13F2NO3S — CID 166869196

IUPAC8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(-c4ccc(F)c(F)c4)cc3)c2O1
InChIInChI=1S/C19H13F2NO3S/c20-17-9-8-14(10-18(17)21)12-4-6-13(7-5-12)16-3-1-2-15-11-22-26(23,24)25-19(15)16/h1-10,22H,11H2
InChIKeyLMXHTNBEXLLGMB-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.03
Rot. Bonds2

About 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 166869196) has the molecular formula C19H13F2NO3S and a molecular weight of 373.38 g/mol. Its IUPAC name is 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID166869196
Molecular FormulaC19H13F2NO3S
Molecular Weight373.38 g/mol
Exact Mass373.06
IUPAC Name8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)NCc2cccc(-c3ccc(-c4ccc(F)c(F)c4)cc3)c2O1
InChIInChI=1S/C19H13F2NO3S/c20-17-9-8-14(10-18(17)21)12-4-6-13(7-5-12)16-3-1-2-15-11-22-26(23,24)25-19(15)16/h1-10,22H,11H2
InChIKeyLMXHTNBEXLLGMB-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 166869196) is 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)NCc2cccc(-c3ccc(-c4ccc(F)c(F)c4)cc3)c2O1.
What is the InChIKey of 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is LMXHTNBEXLLGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO3S/c20-17-9-8-14(10-18(17)21)12-4-6-13(7-5-12)16-3-1-2-15-11-22-26(23,24)25-19(15)16/h1-10,22H,11H2.
What are the key properties of 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 373.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,4-difluorophenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 166869196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).