2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one

C18H24N2O4S2 — CID 20923241

IUPAC2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)N1CCCCC1
InChIInChI=1S/C18H24N2O4S2/c1-12(18(22)20-8-4-3-5-9-20)11-26(23,24)14-6-7-16-15(10-14)19-17(21)13(2)25-16/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,21)
InChIKeyVFBYLWKQLAFIRX-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.54
Rot. Bonds4

About 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one

2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 20923241) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID20923241
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)N1CCCCC1
InChIInChI=1S/C18H24N2O4S2/c1-12(18(22)20-8-4-3-5-9-20)11-26(23,24)14-6-7-16-15(10-14)19-17(21)13(2)25-16/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,21)
InChIKeyVFBYLWKQLAFIRX-UHFFFAOYSA-N
XLogP2.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
2-methyl-6-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911879
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620
2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911887
2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide
CID 110759504
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-2-(azepane-1-carbonyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085344
2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one (CID 20923241) is 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2)C(=O)N1CCCCC1.
What is the InChIKey of 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is VFBYLWKQLAFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-12(18(22)20-8-4-3-5-9-20)11-26(23,24)14-6-7-16-15(10-14)19-17(21)13(2)25-16/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one?
2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 396.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20923241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).