N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide

C8H9N3O5S2 — CID 24858396

IUPACN-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C8H9N3O5S2/c1-17(13,14)10-5-2-3-6-7(4-5)18(15,16)11-8(12)9-6/h2-4,10H,1H3,(H2,9,11,12)
InChIKeyOFPGHUVDTBMIPF-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.12
Rot. Bonds2

About N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide

N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide (PubChem CID 24858396) has the molecular formula C8H9N3O5S2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide
PubChem CID24858396
Molecular FormulaC8H9N3O5S2
Molecular Weight291.31 g/mol
Exact Mass291.00
IUPAC NameN-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C8H9N3O5S2/c1-17(13,14)10-5-2-3-6-7(4-5)18(15,16)11-8(12)9-6/h2-4,10H,1H3,(H2,9,11,12)
InChIKeyOFPGHUVDTBMIPF-UHFFFAOYSA-N
XLogP-0.12
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 59853590
N-[3-[4-(3-methylbutyl)-5,7-dioxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 70962308
N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 24858395
N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 71105316
7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82213874
N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 70836019
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
N-[(3Z)-3-[3-hydroxy-2-(3-methylbutyl)-5-oxo-6-thiophen-2-yl-3H-pyridazin-4-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 24857906
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91461345
N-[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728379
N-[3-(1-cyclopentyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91216048
6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 171526909

Frequently Asked Questions

What is the IUPAC name of N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide?
The IUPAC name of N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide (CID 24858396) is N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide.
What is the SMILES notation for N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide?
The canonical SMILES for N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=O)N2.
What is the InChIKey of N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide?
The InChIKey is OFPGHUVDTBMIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5S2/c1-17(13,14)10-5-2-3-6-7(4-5)18(15,16)11-8(12)9-6/h2-4,10H,1H3,(H2,9,11,12).
What are the key properties of N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide?
N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide has a molecular weight of 291.31 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide is sourced from PubChem (CID 24858396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).