[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone

C19H18ClF3N4O3S — CID 95074154

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
SMILESO=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClF3N4O3S/c20-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(28)17-24-15-11-12(19(21,22)23)1-6-16(15)31(29,30)25-17/h1-6,11,17,24-25H,7-10H2/t17-/m0/s1
InChIKeyQZQUNBLSAMJUFD-KRWDZBQOSA-N
MW474.89 g/mol
LogP2.74
Rot. Bonds2

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

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone (PubChem CID 95074154) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
PubChem CID95074154
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
SMILESO=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClF3N4O3S/c20-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(28)17-24-15-11-12(19(21,22)23)1-6-16(15)31(29,30)25-17/h1-6,11,17,24-25H,7-10H2/t17-/m0/s1
InChIKeyQZQUNBLSAMJUFD-KRWDZBQOSA-N
XLogP2.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
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)-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
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
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
azepan-1-yl-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876245
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 55969919
2-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113197527

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone?
The IUPAC name of [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) is [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone is O=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone?
The InChIKey is QZQUNBLSAMJUFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c20-13-2-4-14(5-3-13)26-7-9-27(10-8-26)18(28)17-24-15-11-12(19(21,22)23)1-6-16(15)31(29,30)25-17/h1-6,11,17,24-25H,7-10H2/t17-/m0/s1.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone has a molecular weight of 474.89 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone is sourced from PubChem (CID 95074154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).