2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C19H19ClN2O3S — CID 110294795

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC2c3ccccc3CCN12
InChIInChI=1S/C19H19ClN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2
InChIKeyWRJLNXJWUFIZFH-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.61
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110294795) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110294795
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC2c3ccccc3CCN12
InChIInChI=1S/C19H19ClN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2
InChIKeyWRJLNXJWUFIZFH-UHFFFAOYSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Related Compounds

(11bS)-2-(2-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709796
(11bR)-2-(3-chlorophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709795
2-[2-[[(11bS)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl]sulfonyl]ethyl]isoindole-1,3-dione
CID 51711402
2-(5-chlorothiophen-2-yl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 52985586
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
(11bR)-2-(4-propan-2-ylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709763
(11bS)-2-(4-tert-butylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51618393
10-chloro-N,N-dimethyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-sulfonamide
CID 110294860
(11bS)-2-(3,4-dimethylphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709754
(11bR)-2-(4-methoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709753
(11bS)-2-(4-ethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709792
10-chloro-4-oxo-N-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-sulfonamide
CID 110633110

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110294795) is 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC2c3ccccc3CCN12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is WRJLNXJWUFIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-16-7-5-14(6-8-16)13-26(24,25)21-11-18-17-4-2-1-3-15(17)9-10-22(18)19(23)12-21/h1-8,18H,9-13H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 390.89 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110294795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).