4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane

C20H22N2O4S2 — CID 68967428

IUPAC4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane
SMILESO=S(=O)(c1ccccc1)c1cnc2c(CN3CCS(O)(O)CC3)cccc2c1
InChIInChI=1S/C20H22N2O4S2/c23-27(24)11-9-22(10-12-27)15-17-6-4-5-16-13-19(14-21-20(16)17)28(25,26)18-7-2-1-3-8-18/h1-8,13-14,23-24H,9-12,15H2
InChIKeySZIJLLAGYXWWJX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.63
Rot. Bonds4

About 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane

4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane (PubChem CID 68967428) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane.

Molecular Properties

Compound Name4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane
PubChem CID68967428
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane
SMILESO=S(=O)(c1ccccc1)c1cnc2c(CN3CCS(O)(O)CC3)cccc2c1
InChIInChI=1S/C20H22N2O4S2/c23-27(24)11-9-22(10-12-27)15-17-6-4-5-16-13-19(14-21-20(16)17)28(25,26)18-7-2-1-3-8-18/h1-8,13-14,23-24H,9-12,15H2
InChIKeySZIJLLAGYXWWJX-UHFFFAOYSA-N
XLogP3.63
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane?
The IUPAC name of 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane (CID 68967428) is 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane.
What is the SMILES notation for 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane?
The canonical SMILES for 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane is O=S(=O)(c1ccccc1)c1cnc2c(CN3CCS(O)(O)CC3)cccc2c1.
What is the InChIKey of 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane?
The InChIKey is SZIJLLAGYXWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-27(24)11-9-22(10-12-27)15-17-6-4-5-16-13-19(14-21-20(16)17)28(25,26)18-7-2-1-3-8-18/h1-8,13-14,23-24H,9-12,15H2.
What are the key properties of 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane?
4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane has a molecular weight of 418.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzenesulfonyl)quinolin-8-yl]methyl]-1,1-dihydroxy-1,4-thiazinane is sourced from PubChem (CID 68967428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).