5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C24H24N2O6S — CID 101411514

IUPAC5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1OC)CCN(S(=O)(=O)c1ccc(C)cc1)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6S/c1-16-4-10-19(11-5-16)33(29,30)25-15-14-21-20(12-13-22(31-2)24(21)32-3)23(25)17-6-8-18(9-7-17)26(27)28/h4-13,23H,14-15H2,1-3H3
InChIKeyLCZDKNPWMOOXMJ-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.26
Rot. Bonds6

About 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 101411514) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID101411514
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1OC)CCN(S(=O)(=O)c1ccc(C)cc1)C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6S/c1-16-4-10-19(11-5-16)33(29,30)25-15-14-21-20(12-13-22(31-2)24(21)32-3)23(25)17-6-8-18(9-7-17)26(27)28/h4-13,23H,14-15H2,1-3H3
InChIKeyLCZDKNPWMOOXMJ-UHFFFAOYSA-N
XLogP4.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 101411514) is 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1OC)CCN(S(=O)(=O)c1ccc(C)cc1)C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LCZDKNPWMOOXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-16-4-10-19(11-5-16)33(29,30)25-15-14-21-20(12-13-22(31-2)24(21)32-3)23(25)17-6-8-18(9-7-17)26(27)28/h4-13,23H,14-15H2,1-3H3.
What are the key properties of 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 468.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 101411514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).