1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C22H24F3N3O3S2 — CID 22550697

IUPAC1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C22H24F3N3O3S2/c1-15-14-28(16(2)29)20-13-19(6-7-21(20)32-15)33(30,31)27-10-8-26(9-11-27)18-5-3-4-17(12-18)22(23,24)25/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyQMMDPFITBXXNBD-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.06
Rot. Bonds3

About 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 22550697) has the molecular formula C22H24F3N3O3S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID22550697
Molecular FormulaC22H24F3N3O3S2
Molecular Weight499.58 g/mol
Exact Mass499.12
IUPAC Name1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C22H24F3N3O3S2/c1-15-14-28(16(2)29)20-13-19(6-7-21(20)32-15)33(30,31)27-10-8-26(9-11-27)18-5-3-4-17(12-18)22(23,24)25/h3-7,12-13,15H,8-11,14H2,1-2H3
InChIKeyQMMDPFITBXXNBD-UHFFFAOYSA-N
XLogP4.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550711
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-(2-methyl-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 126458902
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56561984
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 126458753
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 22550697) is 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21.
What is the InChIKey of 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is QMMDPFITBXXNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S2/c1-15-14-28(16(2)29)20-13-19(6-7-21(20)32-15)33(30,31)27-10-8-26(9-11-27)18-5-3-4-17(12-18)22(23,24)25/h3-7,12-13,15H,8-11,14H2,1-2H3.
What are the key properties of 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 499.58 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 22550697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).