2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide

C20H23NO5S2 — CID 24960413

IUPAC2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1ccccc1C2
InChIInChI=1S/C20H23NO5S2/c1-14-10-17-11-16-4-2-3-5-18(16)27(22,23)20(17)12-19(14)28(24,25)21-13-15-6-8-26-9-7-15/h2-5,10,12,15,21H,6-9,11,13H2,1H3
InChIKeyDHWJEHKUWKTRHP-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.44
Rot. Bonds4

About 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide

2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide (PubChem CID 24960413) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide
PubChem CID24960413
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1ccccc1C2
InChIInChI=1S/C20H23NO5S2/c1-14-10-17-11-16-4-2-3-5-18(16)27(22,23)20(17)12-19(14)28(24,25)21-13-15-6-8-26-9-7-15/h2-5,10,12,15,21H,6-9,11,13H2,1H3
InChIKeyDHWJEHKUWKTRHP-UHFFFAOYSA-N
XLogP2.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide?
The IUPAC name of 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide (CID 24960413) is 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide.
What is the SMILES notation for 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide?
The canonical SMILES for 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)S(=O)(=O)c1ccccc1C2.
What is the InChIKey of 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide?
The InChIKey is DHWJEHKUWKTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-14-10-17-11-16-4-2-3-5-18(16)27(22,23)20(17)12-19(14)28(24,25)21-13-15-6-8-26-9-7-15/h2-5,10,12,15,21H,6-9,11,13H2,1H3.
What are the key properties of 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide?
2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(oxan-4-ylmethyl)-10,10-dioxo-9H-thioxanthene-3-sulfonamide is sourced from PubChem (CID 24960413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).