6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide

C22H26FNO5S2 — CID 24960416

IUPAC6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2
InChIInChI=1S/C22H26FNO5S2/c1-14(2)19-10-17-9-16-3-4-18(23)11-20(16)30(25,26)21(17)12-22(19)31(27,28)24-13-15-5-7-29-8-6-15/h3-4,10-12,14-15,24H,5-9,13H2,1-2H3
InChIKeyNBOLWZWSORTWSU-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.39
Rot. Bonds5

About 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide

6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide (PubChem CID 24960416) has the molecular formula C22H26FNO5S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide
PubChem CID24960416
Molecular FormulaC22H26FNO5S2
Molecular Weight467.58 g/mol
Exact Mass467.12
IUPAC Name6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2
InChIInChI=1S/C22H26FNO5S2/c1-14(2)19-10-17-9-16-3-4-18(23)11-20(16)30(25,26)21(17)12-22(19)31(27,28)24-13-15-5-7-29-8-6-15/h3-4,10-12,14-15,24H,5-9,13H2,1-2H3
InChIKeyNBOLWZWSORTWSU-UHFFFAOYSA-N
XLogP3.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide?
The IUPAC name of 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide (CID 24960416) is 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide.
What is the SMILES notation for 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide?
The canonical SMILES for 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide is CC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2.
What is the InChIKey of 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide?
The InChIKey is NBOLWZWSORTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5S2/c1-14(2)19-10-17-9-16-3-4-18(23)11-20(16)30(25,26)21(17)12-22(19)31(27,28)24-13-15-5-7-29-8-6-15/h3-4,10-12,14-15,24H,5-9,13H2,1-2H3.
What are the key properties of 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide?
6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide has a molecular weight of 467.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-yl-9H-thioxanthene-3-sulfonamide is sourced from PubChem (CID 24960416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).