2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone

C20H20F3NO3S — CID 58465507

IUPAC2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)18-7-5-17(6-8-18)19(25)13-15-1-3-16(4-2-15)14-24-9-11-28(26,27)12-10-24/h1-8H,9-14H2
InChIKeyGDCHHSDNTLHZGK-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58465507) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58465507
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)18-7-5-17(6-8-18)19(25)13-15-1-3-16(4-2-15)14-24-9-11-28(26,27)12-10-24/h1-8H,9-14H2
InChIKeyGDCHHSDNTLHZGK-UHFFFAOYSA-N
XLogP3.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(phenylsulfonyl)-1-piperidinyl]-ethanone
CID 9885279
2-(4-Benzenesulfonyl-piperidin-1-yl)-1-(2,4-difluoro-phenyl)-ethanone
CID 44387740
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
1-(4-Biphenylylcarbonyl)-4-(ethylsulfonyl)piperazine
CID 1151587
(4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 1151712
{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}[3-(trifluoromethyl)phenyl]methanone
CID 1478130
[4-({[4-(Tert-butyl)benzyl]sulfonyl}methyl)-4-hydroxypiperidino][3-(trifluoromethyl)phenyl]methanone
CID 1478131
1-(4-Fluoro-phenyl)-2-[1-(4-trifluoromethyl-benzyl)-piperidin-4-yl]-ethanone
CID 10429790
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
N-benzyl-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
2-(1-Benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone;hydrate
CID 44357841
4-[(benzylsulfonyl)methyl]-N,N-diethylbenzamide
CID 2976684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 58465507) is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GDCHHSDNTLHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)18-7-5-17(6-8-18)19(25)13-15-1-3-16(4-2-15)14-24-9-11-28(26,27)12-10-24/h1-8H,9-14H2.
What are the key properties of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 411.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58465507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).