4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

C17H18F3N3O4S2 — CID 164612979

IUPAC4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-3-1-13(2-4-14)11-22-9-10-28(24,25)23(12-22)15-5-7-16(8-6-15)29(21,26)27/h1-8H,9-12H2,(H2,21,26,27)
InChIKeyJQMCOHBFOVQMRA-UHFFFAOYSA-N
MW449.48 g/mol
LogP1.96
Rot. Bonds4

About 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (PubChem CID 164612979) has the molecular formula C17H18F3N3O4S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
PubChem CID164612979
Molecular FormulaC17H18F3N3O4S2
Molecular Weight449.48 g/mol
Exact Mass449.07
IUPAC Name4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-3-1-13(2-4-14)11-22-9-10-28(24,25)23(12-22)15-5-7-16(8-6-15)29(21,26)27/h1-8H,9-12H2,(H2,21,26,27)
InChIKeyJQMCOHBFOVQMRA-UHFFFAOYSA-N
XLogP1.96
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
1-(4-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895839
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805
N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 90200534
N-benzyl-2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
CID 90200607
N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 90200758
N-benzyl-3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
CID 90200856
N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
CID 90201096
3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 118526820
2-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 118526951

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (CID 164612979) is 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1.
What is the InChIKey of 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The InChIKey is JQMCOHBFOVQMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S2/c18-17(19,20)14-3-1-13(2-4-14)11-22-9-10-28(24,25)23(12-22)15-5-7-16(8-6-15)29(21,26)27/h1-8H,9-12H2,(H2,21,26,27).
What are the key properties of 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide has a molecular weight of 449.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is sourced from PubChem (CID 164612979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).