[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate

C16H15N3O6S2 — CID 12802650

IUPAC[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OS(C)(=O)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15N3O6S2/c1-19-14(16(20)18-13-9-5-6-10-17-13)15(25-26(2,21)22)11-7-3-4-8-12(11)27(19,23)24/h3-10H,1-2H3,(H,17,18,20)
InChIKeyPDWDXNAEXOBXNB-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.00
Rot. Bonds4

About [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate (PubChem CID 12802650) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
PubChem CID12802650
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
SMILESCN1C(C(=O)Nc2ccccn2)=C(OS(C)(=O)=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15N3O6S2/c1-19-14(16(20)18-13-9-5-6-10-17-13)15(25-26(2,21)22)11-7-3-4-8-12(11)27(19,23)24/h3-10H,1-2H3,(H,17,18,20)
InChIKeyPDWDXNAEXOBXNB-UHFFFAOYSA-N
XLogP1.00
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
CID 20555840
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
CID 151578136
1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate
CID 86142167
magnesium;hydride;1,1,4-trihydroxy-2-methyl-N-pyridin-2-yl-1λ4,2-benzothiazine-3-carboxamide
CID 174276013
ethane;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 90963457
6-bromo-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 54717105
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
CID 54725726
1-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl]oxyethyl N-methoxycarbamate
CID 87881345
4-hydroxy-1,1-dioxo-N-pyridin-2-yl-2H-1λ6,2-benzothiazine-3-carboxamide
CID 54719424
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-e]thiazine-3-carboxamide
CID 54677412

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate?
The IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate (CID 12802650) is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate.
What is the SMILES notation for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate?
The canonical SMILES for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate is CN1C(C(=O)Nc2ccccn2)=C(OS(C)(=O)=O)c2ccccc2S1(=O)=O.
What is the InChIKey of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate?
The InChIKey is PDWDXNAEXOBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c1-19-14(16(20)18-13-9-5-6-10-17-13)15(25-26(2,21)22)11-7-3-4-8-12(11)27(19,23)24/h3-10H,1-2H3,(H,17,18,20).
What are the key properties of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate?
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate has a molecular weight of 409.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate is sourced from PubChem (CID 12802650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).