4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C27H27N5O6S — CID 3879668

IUPAC4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C27H27N5O6S/c1-3-30(4-2)39(37,38)20-14-15-24(25(16-20)32(35)36)29-28-17-23-21-12-8-9-13-22(21)26(33)31(27(23)34)18-19-10-6-5-7-11-19/h5-17,29,34H,3-4,18H2,1-2H3
InChIKeyWILPZZYJDPGXFA-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.14
Rot. Bonds10

About 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3879668) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3879668
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC Name4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C27H27N5O6S/c1-3-30(4-2)39(37,38)20-14-15-24(25(16-20)32(35)36)29-28-17-23-21-12-8-9-13-22(21)26(33)31(27(23)34)18-19-10-6-5-7-11-19/h5-17,29,34H,3-4,18H2,1-2H3
InChIKeyWILPZZYJDPGXFA-UHFFFAOYSA-N
XLogP4.14
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3879668) is 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NN=Cc2c(O)n(Cc3ccccc3)c(=O)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is WILPZZYJDPGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-3-30(4-2)39(37,38)20-14-15-24(25(16-20)32(35)36)29-28-17-23-21-12-8-9-13-22(21)26(33)31(27(23)34)18-19-10-6-5-7-11-19/h5-17,29,34H,3-4,18H2,1-2H3.
What are the key properties of 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 549.61 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3879668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).