8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

C23H21F3N2O5S — CID 90749709

IUPAC8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC=C2C1
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)18-6-7-21(20(13-18)28(30)31)34(32,33)27-11-9-17-12-19(29)8-10-22(17,15-27)14-16-4-2-1-3-5-16/h1-7,9,13H,8,10-12,14-15H2
InChIKeyPZLJSPLSLBJEFW-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.53
Rot. Bonds5

About 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 90749709) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID90749709
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESO=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC=C2C1
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)18-6-7-21(20(13-18)28(30)31)34(32,33)27-11-9-17-12-19(29)8-10-22(17,15-27)14-16-4-2-1-3-5-16/h1-7,9,13H,8,10-12,14-15H2
InChIKeyPZLJSPLSLBJEFW-UHFFFAOYSA-N
XLogP4.53
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91019749
2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91598867
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
4-(2-bromocyclohexa-2,5-dien-1-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 174517754
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 21092252
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 21092251
[4-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 26322907
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 52909901
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine
CID 26452971

Frequently Asked Questions

What is the IUPAC name of 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 90749709) is 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is O=C1CCC2(Cc3ccccc3)CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC=C2C1.
What is the InChIKey of 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is PZLJSPLSLBJEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c24-23(25,26)18-6-7-21(20(13-18)28(30)31)34(32,33)27-11-9-17-12-19(29)8-10-22(17,15-27)14-16-4-2-1-3-5-16/h1-7,9,13H,8,10-12,14-15H2.
What are the key properties of 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 494.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-benzyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 90749709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).