2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide

C13H12N4O3S2 — CID 110759504

IUPAC2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1Sc2ccc(S(=O)(=O)Nc3ncccn3)cc2NC1=O
InChIInChI=1S/C13H12N4O3S2/c1-8-12(18)16-10-7-9(3-4-11(10)21-8)22(19,20)17-13-14-5-2-6-15-13/h2-8H,1H3,(H,16,18)(H,14,15,17)
InChIKeyATINGOZFKPAGKQ-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.71
Rot. Bonds3

About 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide

2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 110759504) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID110759504
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC Name2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1Sc2ccc(S(=O)(=O)Nc3ncccn3)cc2NC1=O
InChIInChI=1S/C13H12N4O3S2/c1-8-12(18)16-10-7-9(3-4-11(10)21-8)22(19,20)17-13-14-5-2-6-15-13/h2-8H,1H3,(H,16,18)(H,14,15,17)
InChIKeyATINGOZFKPAGKQ-UHFFFAOYSA-N
XLogP1.71
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778857
2-methyl-3-oxo-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 162520983
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550200
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
N-benzyl-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550188
2-ethyl-N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903340
2-methyl-6-(2-methyl-3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20923241
N-(4-ethoxyphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903343
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide (CID 110759504) is 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide is CC1Sc2ccc(S(=O)(=O)Nc3ncccn3)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is ATINGOZFKPAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c1-8-12(18)16-10-7-9(3-4-11(10)21-8)22(19,20)17-13-14-5-2-6-15-13/h2-8H,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide?
2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 336.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 110759504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).