2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one

C23H22N2O6S — CID 102124778

IUPAC2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H22N2O6S/c1-15-5-11-18(12-6-15)32(30,31)24-13-20-19(3-2-4-22(20)26)21(14-24)23(27)16-7-9-17(10-8-16)25(28)29/h5-12,21H,2-4,13-14H2,1H3
InChIKeyJPTJRILLJAVYCZ-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.46
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one

2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one (PubChem CID 102124778) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
PubChem CID102124778
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H22N2O6S/c1-15-5-11-18(12-6-15)32(30,31)24-13-20-19(3-2-4-22(20)26)21(14-24)23(27)16-7-9-17(10-8-16)25(28)29/h5-12,21H,2-4,13-14H2,1H3
InChIKeyJPTJRILLJAVYCZ-UHFFFAOYSA-N
XLogP3.46
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8a-(4-nitrobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442962
4-[4-(4-Nitrobenzoyl)phenyl]benzenesulfonamide
CID 122194783
8a-benzyl-2-(3-nitrophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442916
8a-benzyl-2-(4-nitrophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442917
N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 12036032
2-[(4-Acetyl-benzenesulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44364535
2-[(4-Acetyl-benzenesulfonyl)-(4-nitro-benzyl)-amino]-propionic acid
CID 44364605
4-methyl-N-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 10971886
[9-Benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 127029739
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453
4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide
CID 11132501
[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-(4-nitrophenyl)methanone
CID 134999474

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one (CID 102124778) is 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one is Cc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The InChIKey is JPTJRILLJAVYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-15-5-11-18(12-6-15)32(30,31)24-13-20-19(3-2-4-22(20)26)21(14-24)23(27)16-7-9-17(10-8-16)25(28)29/h5-12,21H,2-4,13-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one has a molecular weight of 454.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one is sourced from PubChem (CID 102124778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).