2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C23H20N4O6S — CID 5114935

IUPAC2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H20N4O6S/c1-15(22-13-16-5-3-4-6-21(16)33-22)24-25-20-12-9-18(27(28)29)14-23(20)34(30,31)26-17-7-10-19(32-2)11-8-17/h3-14,25-26H,1-2H3
InChIKeyWJJOQXVAKFPZQV-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.99
Rot. Bonds8

About 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 5114935) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID5114935
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(C)c2cc3ccccc3o2)cc1
InChIInChI=1S/C23H20N4O6S/c1-15(22-13-16-5-3-4-6-21(16)33-22)24-25-20-12-9-18(27(28)29)14-23(20)34(30,31)26-17-7-10-19(32-2)11-8-17/h3-14,25-26H,1-2H3
InChIKeyWJJOQXVAKFPZQV-UHFFFAOYSA-N
XLogP4.99
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(4-chlorophenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3903228
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
N-(4-chlorophenyl)-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5112356
N-(4-methoxyphenyl)-2-[2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3492789
N-(4-methoxyphenyl)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18283507
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18224948
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
2-(2-cycloheptylidenehydrazinyl)-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3616711
N-(4-methoxyphenyl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42991074
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135684837
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 5114935) is 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(C)c2cc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is WJJOQXVAKFPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-15(22-13-16-5-3-4-6-21(16)33-22)24-25-20-12-9-18(27(28)29)14-23(20)34(30,31)26-17-7-10-19(32-2)11-8-17/h3-14,25-26H,1-2H3.
What are the key properties of 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 480.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1-benzofuran-2-yl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 5114935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).