1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C21H21ClF3N3O3S — CID 5186172

IUPAC1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3S/c22-18-3-1-2-4-19(18)26-9-11-28(12-10-26)32(30,31)17-6-5-15-7-8-27(14-16(15)13-17)20(29)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyXKOSYQMXXXRYGT-UHFFFAOYSA-N
MW487.93 g/mol
LogP3.30
Rot. Bonds3

About 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 5186172) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID5186172
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3O3S/c22-18-3-1-2-4-19(18)26-9-11-28(12-10-26)32(30,31)17-6-5-15-7-8-27(14-16(15)13-17)20(29)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyXKOSYQMXXXRYGT-UHFFFAOYSA-N
XLogP3.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 5186172) is 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)cc2C1)C(F)(F)F.
What is the InChIKey of 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is XKOSYQMXXXRYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c22-18-3-1-2-4-19(18)26-9-11-28(12-10-26)32(30,31)17-6-5-15-7-8-27(14-16(15)13-17)20(29)21(23,24)25/h1-6,13H,7-12,14H2.
What are the key properties of 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 487.93 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 5186172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).