3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide

C17H18N2O3S2 — CID 22550030

IUPAC3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c(C)c1
InChIInChI=1S/C17H18N2O3S2/c1-10-6-11(2)17(12(3)7-10)19-24(21,22)13-4-5-15-14(8-13)18-16(20)9-23-15/h4-8,19H,9H2,1-3H3,(H,18,20)
InChIKeyIZWIISBOUUZGMF-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.46
Rot. Bonds3

About 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide

3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550030) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID22550030
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c(C)c1
InChIInChI=1S/C17H18N2O3S2/c1-10-6-11(2)17(12(3)7-10)19-24(21,22)13-4-5-15-14(8-13)18-16(20)9-23-15/h4-8,19H,9H2,1-3H3,(H,18,20)
InChIKeyIZWIISBOUUZGMF-UHFFFAOYSA-N
XLogP3.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778775
N-(3-fluorophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759476
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
N-cyclooctyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550000
N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759482
3-oxo-N-(1,3-thiazol-2-yl)-4H-1,4-benzothiazine-6-sulfonamide
CID 110759474
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-benzyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550066
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 110759458
5-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)-1H-pyrazole-4-sulfonamide
CID 61274772
1,3-dioxo-N-(2,4,6-trimethylphenyl)isoindole-5-sulfonamide
CID 98986189

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide (CID 22550030) is 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c(C)c1.
What is the InChIKey of 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is IZWIISBOUUZGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-10-6-11(2)17(12(3)7-10)19-24(21,22)13-4-5-15-14(8-13)18-16(20)9-23-15/h4-8,19H,9H2,1-3H3,(H,18,20).
What are the key properties of 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide?
3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 362.48 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).