4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C18H17F3N2O3S2 — CID 46283665

IUPAC4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H17F3N2O3S2/c1-11-10-23(12(2)24)16-9-15(6-7-17(16)27-11)28(25,26)22-14-5-3-4-13(8-14)18(19,20)21/h3-9,11,22H,10H2,1-2H3
InChIKeyJDGGAWPRXRNHNN-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.35
Rot. Bonds3

About 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 46283665) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID46283665
Molecular FormulaC18H17F3N2O3S2
Molecular Weight430.47 g/mol
Exact Mass430.06
IUPAC Name4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H17F3N2O3S2/c1-11-10-23(12(2)24)16-9-15(6-7-17(16)27-11)28(25,26)22-14-5-3-4-13(8-14)18(19,20)21/h3-9,11,22H,10H2,1-2H3
InChIKeyJDGGAWPRXRNHNN-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550697
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
4-[(2R)-2-methylmorpholine-4-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 41247466

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 46283665) is 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is JDGGAWPRXRNHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c1-11-10-23(12(2)24)16-9-15(6-7-17(16)27-11)28(25,26)22-14-5-3-4-13(8-14)18(19,20)21/h3-9,11,22H,10H2,1-2H3.
What are the key properties of 4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 430.47 g/mol, XLogP of 4.35, 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-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 46283665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).