1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C21H21F3N4O4S — CID 95074150

IUPAC1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H]3Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)CC2)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-13(29)14-2-5-16(6-3-14)27-8-10-28(11-9-27)20(30)19-25-17-12-15(21(22,23)24)4-7-18(17)33(31,32)26-19/h2-7,12,19,25-26H,8-11H2,1H3/t19-/m0/s1
InChIKeyFHDKCQDSOLGAIV-IBGZPJMESA-N
MW482.48 g/mol
LogP2.29
Rot. Bonds3

About 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 95074150) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID95074150
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@H]3Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)CC2)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-13(29)14-2-5-16(6-3-14)27-8-10-28(11-9-27)20(30)19-25-17-12-15(21(22,23)24)4-7-18(17)33(31,32)26-19/h2-7,12,19,25-26H,8-11H2,1H3/t19-/m0/s1
InChIKeyFHDKCQDSOLGAIV-IBGZPJMESA-N
XLogP2.29
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

[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
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074153
[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 41015625
[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
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-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 46688999
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299268
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 74233374
[(2R)-4-propan-2-ylpiperazin-2-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59846079

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 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) is 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)[C@H]3Nc4cc(C(F)(F)F)ccc4S(=O)(=O)N3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is FHDKCQDSOLGAIV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-13(29)14-2-5-16(6-3-14)27-8-10-28(11-9-27)20(30)19-25-17-12-15(21(22,23)24)4-7-18(17)33(31,32)26-19/h2-7,12,19,25-26H,8-11H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 482.48 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 95074150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).