4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C23H26N4O5S — CID 4997102

IUPAC4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NN=C3C4CC5CC(C4)CC3C5)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H26N4O5S/c1-32-19-4-2-18(3-5-19)26-33(30,31)20-6-7-21(22(13-20)27(28)29)24-25-23-16-9-14-8-15(11-16)12-17(23)10-14/h2-7,13-17,24,26H,8-12H2,1H3/b25-23-
InChIKeyPVWNNTOIDFMIFS-BZZOAKBMSA-N
MW470.55 g/mol
LogP4.63
Rot. Bonds7

About 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4997102) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID4997102
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NN=C3C4CC5CC(C4)CC3C5)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H26N4O5S/c1-32-19-4-2-18(3-5-19)26-33(30,31)20-6-7-21(22(13-20)27(28)29)24-25-23-16-9-14-8-15(11-16)12-17(23)10-14/h2-7,13-17,24,26H,8-12H2,1H3/b25-23-
InChIKeyPVWNNTOIDFMIFS-BZZOAKBMSA-N
XLogP4.63
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3885583
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135613704
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4991245
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
2-[2-(2-adamantylidene)hydrazinyl]-N-(4-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3901320
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4546008
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5201000

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 4997102) is 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NN=C3C4CC5CC(C4)CC3C5)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is PVWNNTOIDFMIFS-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-32-19-4-2-18(3-5-19)26-33(30,31)20-6-7-21(22(13-20)27(28)29)24-25-23-16-9-14-8-15(11-16)12-17(23)10-14/h2-7,13-17,24,26H,8-12H2,1H3/b25-23-.
What are the key properties of 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4997102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).