3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one

C24H20N2O5S — CID 156779649

IUPAC3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
SMILESCc1cc(C)c2c(=O)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Cc3ccccc3)cc2c1
InChIInChI=1S/C24H20N2O5S/c1-16-12-17(2)23-19(13-16)15-21(14-18-6-4-3-5-7-18)25(24(23)27)32(30,31)22-10-8-20(9-11-22)26(28)29/h3-13,15H,14H2,1-2H3
InChIKeyVKHTYSMIBSDDLX-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.35
Rot. Bonds5

About 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one

3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one (PubChem CID 156779649) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one.

Molecular Properties

Compound Name3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
PubChem CID156779649
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
SMILESCc1cc(C)c2c(=O)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Cc3ccccc3)cc2c1
InChIInChI=1S/C24H20N2O5S/c1-16-12-17(2)23-19(13-16)15-21(14-18-6-4-3-5-7-18)25(24(23)27)32(30,31)22-10-8-20(9-11-22)26(28)29/h3-13,15H,14H2,1-2H3
InChIKeyVKHTYSMIBSDDLX-UHFFFAOYSA-N
XLogP4.35
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.35
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 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The IUPAC name of 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one (CID 156779649) is 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one.
What is the SMILES notation for 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The canonical SMILES for 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one is Cc1cc(C)c2c(=O)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Cc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The InChIKey is VKHTYSMIBSDDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-16-12-17(2)23-19(13-16)15-21(14-18-6-4-3-5-7-18)25(24(23)27)32(30,31)22-10-8-20(9-11-22)26(28)29/h3-13,15H,14H2,1-2H3.
What are the key properties of 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one has a molecular weight of 448.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,8-dimethyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one is sourced from PubChem (CID 156779649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).