4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C20H24N2O3S2 — CID 22550690

IUPAC4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C20H24N2O3S2/c1-12-8-13(2)20(14(3)9-12)21-27(24,25)17-6-7-19-18(10-17)22(16(5)23)11-15(4)26-19/h6-10,15,21H,11H2,1-5H3
InChIKeyXAQVDJMOCMMPLV-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.26
Rot. Bonds3

About 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22550690) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22550690
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc21
InChIInChI=1S/C20H24N2O3S2/c1-12-8-13(2)20(14(3)9-12)21-27(24,25)17-6-7-19-18(10-17)22(16(5)23)11-15(4)26-19/h6-10,15,21H,11H2,1-5H3
InChIKeyXAQVDJMOCMMPLV-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479
1-(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550721
N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283761
(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864578
4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126458754
(2R)-N-cyclohexyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864579

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22550690) is 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc21.
What is the InChIKey of 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is XAQVDJMOCMMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-12-8-13(2)20(14(3)9-12)21-27(24,25)17-6-7-19-18(10-17)22(16(5)23)11-15(4)26-19/h6-10,15,21H,11H2,1-5H3.
What are the key properties of 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 404.56 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22550690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).