4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C23H22N4O5S — CID 3885583

IUPAC4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NN=C3CCCc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O5S/c1-32-18-11-9-17(10-12-18)26-33(30,31)19-13-14-22(23(15-19)27(28)29)25-24-21-8-4-6-16-5-2-3-7-20(16)21/h2-3,5,7,9-15,25-26H,4,6,8H2,1H3
InChIKeyOXCGLIUUNFKOIX-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.56
Rot. Bonds7

About 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 3885583) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID3885583
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NN=C3CCCc4ccccc43)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H22N4O5S/c1-32-18-11-9-17(10-12-18)26-33(30,31)19-13-14-22(23(15-19)27(28)29)25-24-21-8-4-6-16-5-2-3-7-20(16)21/h2-3,5,7,9-15,25-26H,4,6,8H2,1H3
InChIKeyOXCGLIUUNFKOIX-UHFFFAOYSA-N
XLogP4.56
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.56
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
4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6301213
N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
CID 9059234
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4997102
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3561727
3-[(4-methoxyphenyl)sulfamoyl]-N-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino)benzamide
CID 3893125
4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4830001
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4991245

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 3885583) is 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NN=C3CCCc4ccccc43)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is OXCGLIUUNFKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-32-18-11-9-17(10-12-18)26-33(30,31)19-13-14-22(23(15-19)27(28)29)25-24-21-8-4-6-16-5-2-3-7-20(16)21/h2-3,5,7,9-15,25-26H,4,6,8H2,1H3.
What are the key properties of 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 466.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3885583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).