N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

C11H14N2O6S2 — CID 59853590

IUPACN-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(CC(O)O)N2
InChIInChI=1S/C11H14N2O6S2/c1-20(16,17)13-7-2-3-9-10(4-7)21(18,19)6-8(12-9)5-11(14)15/h2-4,6,11-15H,5H2,1H3
InChIKeyCXLNRUMMNSTSSA-UHFFFAOYSA-N
MW334.38 g/mol
LogP-0.20
Rot. Bonds4

About N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 59853590) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID59853590
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC NameN-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(CC(O)O)N2
InChIInChI=1S/C11H14N2O6S2/c1-20(16,17)13-7-2-3-9-10(4-7)21(18,19)6-8(12-9)5-11(14)15/h2-4,6,11-15H,5H2,1H3
InChIKeyCXLNRUMMNSTSSA-UHFFFAOYSA-N
XLogP-0.20
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 71105316
N-(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-7-yl)methanesulfonamide
CID 24858396
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
ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate
CID 68842247
N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 68624430
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727992
N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 71097630
N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728009
N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135927858
3-[(2S)-2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carboxamide
CID 68622713
N-[3-[(4aR,7aS)-1-(cyclopropylmethyl)-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 90901179
N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91542577

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 59853590) is N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(CC(O)O)N2.
What is the InChIKey of N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is CXLNRUMMNSTSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-20(16,17)13-7-2-3-9-10(4-7)21(18,19)6-8(12-9)5-11(14)15/h2-4,6,11-15H,5H2,1H3.
What are the key properties of N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 334.38 g/mol, XLogP of -0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 59853590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).