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

C28H29N5O7S — CID 136772634

IUPAC4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCOc1ccc(-n2c(O)c(C=NNc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N5O7S/c1-4-31(5-2)41(38,39)21-15-16-25(26(17-21)33(36)37)30-29-18-24-22-9-7-8-10-23(22)27(34)32(28(24)35)19-11-13-20(14-12-19)40-6-3/h7-18,30,35H,4-6H2,1-3H3
InChIKeyLMOWINYAEBHAEO-UHFFFAOYSA-N
MW579.64 g/mol
LogP4.48
Rot. Bonds11

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

4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 136772634) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID136772634
Molecular FormulaC28H29N5O7S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC Name4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCOc1ccc(-n2c(O)c(C=NNc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N5O7S/c1-4-31(5-2)41(38,39)21-15-16-25(26(17-21)33(36)37)30-29-18-24-22-9-7-8-10-23(22)27(34)32(28(24)35)19-11-13-20(14-12-19)40-6-3/h7-18,30,35H,4-6H2,1-3H3
InChIKeyLMOWINYAEBHAEO-UHFFFAOYSA-N
XLogP4.48
TPSA156.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3879668
N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137285813
4-[2-[[2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 155543725
N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5200673
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4159654
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 136772634) is 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCOc1ccc(-n2c(O)c(C=NNc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is LMOWINYAEBHAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-4-31(5-2)41(38,39)21-15-16-25(26(17-21)33(36)37)30-29-18-24-22-9-7-8-10-23(22)27(34)32(28(24)35)19-11-13-20(14-12-19)40-6-3/h7-18,30,35H,4-6H2,1-3H3.
What are the key properties of 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 579.64 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 136772634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).