2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

C20H20F3NO4S2 — CID 25494912

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO4S2/c1-24(12-14-6-2-4-8-17(14)28-20(21,22)23)19(25)16-7-3-5-9-18(16)29-15-10-11-30(26,27)13-15/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyWKDNHYFKCXLDRI-HNNXBMFYSA-N
MW459.51 g/mol
LogP4.14
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 25494912) has the molecular formula C20H20F3NO4S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID25494912
Molecular FormulaC20H20F3NO4S2
Molecular Weight459.51 g/mol
Exact Mass459.08
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20F3NO4S2/c1-24(12-14-6-2-4-8-17(14)28-20(21,22)23)19(25)16-7-3-5-9-18(16)29-15-10-11-30(26,27)13-15/h2-9,15H,10-13H2,1H3/t15-/m0/s1
InChIKeyWKDNHYFKCXLDRI-HNNXBMFYSA-N
XLogP4.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide with MolForge

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31800887
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylbenzamide
CID 38011741
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
2-(2-methoxyethoxy)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55997231
N-methyl-2-(thiophene-2-carbonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38274579
2-(difluoromethylsulfanyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 55548799
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 25494912) is 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is WKDNHYFKCXLDRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F3NO4S2/c1-24(12-14-6-2-4-8-17(14)28-20(21,22)23)19(25)16-7-3-5-9-18(16)29-15-10-11-30(26,27)13-15/h2-9,15H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 25494912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).