2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide

C22H23ClN4O4S — CID 3901320

IUPAC2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NN=C2C3CC4CC(C3)CC2C4)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O4S/c23-17-1-3-18(4-2-17)26-32(30,31)21-12-19(27(28)29)5-6-20(21)24-25-22-15-8-13-7-14(10-15)11-16(22)9-13/h1-6,12-16,24,26H,7-11H2/b25-22-
InChIKeyMEBYRZPQTHUTEH-LVWGJNHUSA-N
MW474.97 g/mol
LogP5.27
Rot. Bonds6

About 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide

2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide (PubChem CID 3901320) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
PubChem CID3901320
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NN=C2C3CC4CC(C3)CC2C4)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O4S/c23-17-1-3-18(4-2-17)26-32(30,31)21-12-19(27(28)29)5-6-20(21)24-25-22-15-8-13-7-14(10-15)11-16(22)9-13/h1-6,12-16,24,26H,7-11H2/b25-22-
InChIKeyMEBYRZPQTHUTEH-LVWGJNHUSA-N
XLogP5.27
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4038495
N-(4-methoxyphenyl)-2-[2-(4-methylcyclohexylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 18289331
N-(4-chlorophenyl)-2-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874286
4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4997102
N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4289147
2-(2-cycloheptylidenehydrazinyl)-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3616711
N-(4-chlorophenyl)-2-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4166078
N-(4-chlorophenyl)-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5112356
N-(4-chlorophenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3903228
N-(2-chlorophenyl)-2-[2-(4-methylcyclohexylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 18271748
N-(4-chlorophenyl)-5-nitro-2-[2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 4050583
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide (CID 3901320) is 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(NN=C2C3CC4CC(C3)CC2C4)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide?
The InChIKey is MEBYRZPQTHUTEH-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c23-17-1-3-18(4-2-17)26-32(30,31)21-12-19(27(28)29)5-6-20(21)24-25-22-15-8-13-7-14(10-15)11-16(22)9-13/h1-6,12-16,24,26H,7-11H2/b25-22-.
What are the key properties of 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide?
2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide has a molecular weight of 474.97 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3901320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).