propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

C18H17F3N2O4S — CID 92867852

IUPACpropan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-10(2)27-17(24)12-5-3-11(4-6-12)16-22-14-9-13(18(19,20)21)7-8-15(14)28(25,26)23-16/h3-10,16,22-23H,1-2H3/t16-/m0/s1
InChIKeyPSBWIBQPUIAJEU-INIZCTEOSA-N
MW414.41 g/mol
LogP3.67
Rot. Bonds3

About propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 92867852) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID92867852
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Namepropan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C18H17F3N2O4S/c1-10(2)27-17(24)12-5-3-11(4-6-12)16-22-14-9-13(18(19,20)21)7-8-15(14)28(25,26)23-16/h3-10,16,22-23H,1-2H3/t16-/m0/s1
InChIKeyPSBWIBQPUIAJEU-INIZCTEOSA-N
XLogP3.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate with MolForge

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Related Compounds

N-butyl-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92876216
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876245
4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide
CID 92876210
4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46355323
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 98337367
[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone
CID 166310751
1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95074150
(3R)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074133
(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27373779
(3R)-N-(4-chlorophenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074107
N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086459
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 92867852) is propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is CC(C)OC(=O)c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is PSBWIBQPUIAJEU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-10(2)27-17(24)12-5-3-11(4-6-12)16-22-14-9-13(18(19,20)21)7-8-15(14)28(25,26)23-16/h3-10,16,22-23H,1-2H3/t16-/m0/s1.
What are the key properties of propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate has a molecular weight of 414.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 92867852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).