1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one

C21H20ClF3N4O3S — CID 20921930

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20ClF3N4O3S/c22-15-2-1-3-16(13-15)28-8-10-29(11-9-28)20(30)7-6-19-26-17-12-14(21(23,24)25)4-5-18(17)33(31,32)27-19/h1-5,12-13H,6-11H2,(H,26,27)
InChIKeyHRECAPLSTWOTLL-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one (PubChem CID 20921930) has the molecular formula C21H20ClF3N4O3S and a molecular weight of 500.93 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
PubChem CID20921930
Molecular FormulaC21H20ClF3N4O3S
Molecular Weight500.93 g/mol
Exact Mass500.09
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20ClF3N4O3S/c22-15-2-1-3-16(13-15)28-8-10-29(11-9-28)20(30)7-6-19-26-17-12-14(21(23,24)25)4-5-18(17)33(31,32)27-19/h1-5,12-13H,6-11H2,(H,26,27)
InChIKeyHRECAPLSTWOTLL-UHFFFAOYSA-N
XLogP4.00
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one with MolForge

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Related Compounds

3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one
CID 2134866
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
CID 46279823
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-chloro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 33233825
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484743
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
5-(4-chlorophenyl)-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437904
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074154
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 53185924

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one (CID 20921930) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one is O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one?
The InChIKey is HRECAPLSTWOTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3S/c22-15-2-1-3-16(13-15)28-8-10-29(11-9-28)20(30)7-6-19-26-17-12-14(21(23,24)25)4-5-18(17)33(31,32)27-19/h1-5,12-13H,6-11H2,(H,26,27).
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one has a molecular weight of 500.93 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one is sourced from PubChem (CID 20921930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).