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

C24H26N4O6S — CID 4991245

IUPAC4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCCCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O6S/c1-3-4-15-34-21-9-5-18(6-10-21)17-25-26-23-14-13-22(16-24(23)28(29)30)35(31,32)27-19-7-11-20(33-2)12-8-19/h5-14,16-17,26-27H,3-4,15H2,1-2H3
InChIKeyNRZMILGAYWHKFX-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.03
Rot. Bonds12

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

4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4991245) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID4991245
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCCCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O6S/c1-3-4-15-34-21-9-5-18(6-10-21)17-25-26-23-14-13-22(16-24(23)28(29)30)35(31,32)27-19-7-11-20(33-2)12-8-19/h5-14,16-17,26-27H,3-4,15H2,1-2H3
InChIKeyNRZMILGAYWHKFX-UHFFFAOYSA-N
XLogP5.03
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
4-[2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4016234
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
N-(4-chlorophenyl)-3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5201000
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
4-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 135615333

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 4991245) is 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is CCCCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is NRZMILGAYWHKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-3-4-15-34-21-9-5-18(6-10-21)17-25-26-23-14-13-22(16-24(23)28(29)30)35(31,32)27-19-7-11-20(33-2)12-8-19/h5-14,16-17,26-27H,3-4,15H2,1-2H3.
What are the key properties of 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 498.56 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4991245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).