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

C19H21N3O6S2 — CID 20555840

IUPAC[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O6S2/c1-3-4-13-29(24,25)28-18-14-9-5-6-10-15(14)30(26,27)22(2)17(18)19(23)21-16-11-7-8-12-20-16/h5-12H,3-4,13H2,1-2H3,(H,20,21,23)
InChIKeyGWCXVEISAMUXFG-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.17
Rot. Bonds7

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

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate (PubChem CID 20555840) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
PubChem CID20555840
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O6S2/c1-3-4-13-29(24,25)28-18-14-9-5-6-10-15(14)30(26,27)22(2)17(18)19(23)21-16-11-7-8-12-20-16/h5-12H,3-4,13H2,1-2H3,(H,20,21,23)
InChIKeyGWCXVEISAMUXFG-UHFFFAOYSA-N
XLogP2.17
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] methanesulfonate
CID 12802650
1-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxy]butyl hydrogen carbonate
CID 86142167
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
[2-[[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl]oxymethyl]phenyl] acetate
CID 151578136
1,4-dioxane;tetrakis(4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide)
CID 139145418
magnesium;hydride;1,1,4-trihydroxy-2-methyl-N-pyridin-2-yl-1λ4,2-benzothiazine-3-carboxamide
CID 174276013
(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
ethane;4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 90963457
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-e]thiazine-3-carboxamide
CID 54677412
6-bromo-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide
CID 54717105
4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411147
4-hydroxy-1,1-dioxo-N-pyridin-2-yl-2H-1λ6,2-benzothiazine-3-carboxamide
CID 54719424

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate?
The IUPAC name of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate (CID 20555840) is [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate.
What is the SMILES notation for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate?
The canonical SMILES for [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate is CCCCS(=O)(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate?
The InChIKey is GWCXVEISAMUXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-3-4-13-29(24,25)28-18-14-9-5-6-10-15(14)30(26,27)22(2)17(18)19(23)21-16-11-7-8-12-20-16/h5-12H,3-4,13H2,1-2H3,(H,20,21,23).
What are the key properties of [2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate?
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)-1λ6,2-benzothiazin-4-yl] butane-1-sulfonate has a molecular weight of 451.53 g/mol, XLogP of 2.17, 7 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] butane-1-sulfonate is sourced from PubChem (CID 20555840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).