2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H23ClF3N3O3S — CID 4830068

IUPAC2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClF3N3O3S/c23-19-6-5-18(22(24,25)26)13-20(19)33(31,32)29-11-9-27(10-12-29)15-21(30)28-8-7-16-3-1-2-4-17(16)14-28/h1-6,13H,7-12,14-15H2
InChIKeyFVXXXOXQNBSZRA-UHFFFAOYSA-N
MW501.96 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4830068) has the molecular formula C22H23ClF3N3O3S and a molecular weight of 501.96 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4830068
Molecular FormulaC22H23ClF3N3O3S
Molecular Weight501.96 g/mol
Exact Mass501.11
IUPAC Name2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClF3N3O3S/c23-19-6-5-18(22(24,25)26)13-20(19)33(31,32)29-11-9-27(10-12-29)15-21(30)28-8-7-16-3-1-2-4-17(16)14-28/h1-6,13H,7-12,14-15H2
InChIKeyFVXXXOXQNBSZRA-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.96
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4789251
N-(4-chlorobenzyl)-N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]methanesulfonamide
CID 2304343
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16289085
4-chloro-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 1073013
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2534881
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 988481
N-(2-chloro-6-fluorobenzyl)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1331400
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 2231339
2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 45109127
(11bR)-2-(4-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709751
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795
(11bR)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4830068) is 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FVXXXOXQNBSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3S/c23-19-6-5-18(22(24,25)26)13-20(19)33(31,32)29-11-9-27(10-12-29)15-21(30)28-8-7-16-3-1-2-4-17(16)14-28/h1-6,13H,7-12,14-15H2.
What are the key properties of 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 501.96 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4830068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).