6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide

C24H30FNO5S2 — CID 24960778

IUPAC6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2(C)C
InChIInChI=1S/C24H30FNO5S2/c1-15(2)18-12-20-23(13-21(18)33(29,30)26-14-16-7-9-31-10-8-16)32(27,28)22-11-17(25)5-6-19(22)24(20,3)4/h5-6,11-13,15-16,26H,7-10,14H2,1-4H3
InChIKeyRXJOCJUONKHGIC-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.13
Rot. Bonds5

About 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide

6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide (PubChem CID 24960778) has the molecular formula C24H30FNO5S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide.

Molecular Properties

Compound Name6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide
PubChem CID24960778
Molecular FormulaC24H30FNO5S2
Molecular Weight495.64 g/mol
Exact Mass495.15
IUPAC Name6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2(C)C
InChIInChI=1S/C24H30FNO5S2/c1-15(2)18-12-20-23(13-21(18)33(29,30)26-14-16-7-9-31-10-8-16)32(27,28)22-11-17(25)5-6-19(22)24(20,3)4/h5-6,11-13,15-16,26H,7-10,14H2,1-4H3
InChIKeyRXJOCJUONKHGIC-UHFFFAOYSA-N
XLogP4.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide?
The IUPAC name of 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide (CID 24960778) is 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide.
What is the SMILES notation for 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide?
The canonical SMILES for 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide is CC(C)c1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1cc(F)ccc1C2(C)C.
What is the InChIKey of 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide?
The InChIKey is RXJOCJUONKHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S2/c1-15(2)18-12-20-23(13-21(18)33(29,30)26-14-16-7-9-31-10-8-16)32(27,28)22-11-17(25)5-6-19(22)24(20,3)4/h5-6,11-13,15-16,26H,7-10,14H2,1-4H3.
What are the key properties of 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide?
6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide has a molecular weight of 495.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide is sourced from PubChem (CID 24960778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).