8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide

C18H18FNO4S2 — CID 90961856

IUPAC8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCOCC1)Sc1cc(F)ccc1O2
InChIInChI=1S/C18H18FNO4S2/c1-11-8-15-17(25-16-9-12(19)2-3-14(16)24-15)10-18(11)26(21,22)20-13-4-6-23-7-5-13/h2-3,8-10,13,20H,4-7H2,1H3
InChIKeyHDJGGRDAVOYGSX-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.85
Rot. Bonds3

About 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide

8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide (PubChem CID 90961856) has the molecular formula C18H18FNO4S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide.

Molecular Properties

Compound Name8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide
PubChem CID90961856
Molecular FormulaC18H18FNO4S2
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC Name8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NC1CCOCC1)Sc1cc(F)ccc1O2
InChIInChI=1S/C18H18FNO4S2/c1-11-8-15-17(25-16-9-12(19)2-3-14(16)24-15)10-18(11)26(21,22)20-13-4-6-23-7-5-13/h2-3,8-10,13,20H,4-7H2,1H3
InChIKeyHDJGGRDAVOYGSX-UHFFFAOYSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide?
The IUPAC name of 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide (CID 90961856) is 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide.
What is the SMILES notation for 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide?
The canonical SMILES for 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NC1CCOCC1)Sc1cc(F)ccc1O2.
What is the InChIKey of 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide?
The InChIKey is HDJGGRDAVOYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S2/c1-11-8-15-17(25-16-9-12(19)2-3-14(16)24-15)10-18(11)26(21,22)20-13-4-6-23-7-5-13/h2-3,8-10,13,20H,4-7H2,1H3.
What are the key properties of 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide?
8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-N-(oxan-4-yl)phenoxathiine-2-sulfonamide is sourced from PubChem (CID 90961856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).