N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C27H27N5O6S — CID 137285813

IUPACN,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1c(O)n(-c2ccc(C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C27H27N5O6S/c1-4-30(5-2)39(37,38)25-16-20(32(35)36)14-15-24(25)29-28-17-23-21-8-6-7-9-22(21)26(33)31(27(23)34)19-12-10-18(3)11-13-19/h6-17,29,34H,4-5H2,1-3H3/b28-17-
InChIKeyRTYALCBTQNQHIG-QRQIAZFYSA-N
MW549.61 g/mol
LogP4.39
Rot. Bonds9

About N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 137285813) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID137285813
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC NameN,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1c(O)n(-c2ccc(C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C27H27N5O6S/c1-4-30(5-2)39(37,38)25-16-20(32(35)36)14-15-24(25)29-28-17-23-21-8-6-7-9-22(21)26(33)31(27(23)34)19-12-10-18(3)11-13-19/h6-17,29,34H,4-5H2,1-3H3/b28-17-
InChIKeyRTYALCBTQNQHIG-QRQIAZFYSA-N
XLogP4.39
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.39
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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Related Compounds

4-[2-[[2-(4-ethoxyphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 136772634
2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135608128
4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3879668
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-2-[(2Z)-2-[(5-morpholin-4-ylthiophen-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 6145031
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
CID 135555649
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 137285813) is N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1c(O)n(-c2ccc(C)cc2)c(=O)c2ccccc12.
What is the InChIKey of N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is RTYALCBTQNQHIG-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-4-30(5-2)39(37,38)25-16-20(32(35)36)14-15-24(25)29-28-17-23-21-8-6-7-9-22(21)26(33)31(27(23)34)19-12-10-18(3)11-13-19/h6-17,29,34H,4-5H2,1-3H3/b28-17-.
What are the key properties of N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 549.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 137285813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).