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

C13H16N2O6S2 — CID 71105316

IUPACN-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCC1OC(CC2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)O1
InChIInChI=1S/C13H16N2O6S2/c1-8-20-13(21-8)6-10-7-23(18,19)12-5-9(15-22(2,16)17)3-4-11(12)14-10/h3-5,7-8,13-15H,6H2,1-2H3
InChIKeySAFWHLBPROGYPH-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.21
Rot. Bonds4

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

N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 71105316) has the molecular formula C13H16N2O6S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID71105316
Molecular FormulaC13H16N2O6S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC NameN-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCC1OC(CC2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)O1
InChIInChI=1S/C13H16N2O6S2/c1-8-20-13(21-8)6-10-7-23(18,19)12-5-9(15-22(2,16)17)3-4-11(12)14-10/h3-5,7-8,13-15H,6H2,1-2H3
InChIKeySAFWHLBPROGYPH-UHFFFAOYSA-N
XLogP1.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 59853590
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-[(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-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
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
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
N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-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 91170229
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 71105316) is N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CC1OC(CC2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)O1.
What is the InChIKey of N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is SAFWHLBPROGYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S2/c1-8-20-13(21-8)6-10-7-23(18,19)12-5-9(15-22(2,16)17)3-4-11(12)14-10/h3-5,7-8,13-15H,6H2,1-2H3.
What are the key properties of N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 360.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 71105316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).