3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one

C23H18N2O5S — CID 156779654

IUPAC3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
SMILESCc1ccc2cc(Cc3ccccc3)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c2c1
InChIInChI=1S/C23H18N2O5S/c1-16-7-8-18-15-20(14-17-5-3-2-4-6-17)24(23(26)22(18)13-16)31(29,30)21-11-9-19(10-12-21)25(27)28/h2-13,15H,14H2,1H3
InChIKeyYQJYYHWOBSIAJU-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.05
Rot. Bonds5

About 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one

3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one (PubChem CID 156779654) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one.

Molecular Properties

Compound Name3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
PubChem CID156779654
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one
SMILESCc1ccc2cc(Cc3ccccc3)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c2c1
InChIInChI=1S/C23H18N2O5S/c1-16-7-8-18-15-20(14-17-5-3-2-4-6-17)24(23(26)22(18)13-16)31(29,30)21-11-9-19(10-12-21)25(27)28/h2-13,15H,14H2,1H3
InChIKeyYQJYYHWOBSIAJU-UHFFFAOYSA-N
XLogP4.05
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.05
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-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The IUPAC name of 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one (CID 156779654) is 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one.
What is the SMILES notation for 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The canonical SMILES for 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one is Cc1ccc2cc(Cc3ccccc3)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c2c1.
What is the InChIKey of 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
The InChIKey is YQJYYHWOBSIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-16-7-8-18-15-20(14-17-5-3-2-4-6-17)24(23(26)22(18)13-16)31(29,30)21-11-9-19(10-12-21)25(27)28/h2-13,15H,14H2,1H3.
What are the key properties of 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one?
3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one has a molecular weight of 434.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-2-(4-nitrophenyl)sulfonylisoquinolin-1-one is sourced from PubChem (CID 156779654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).