2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C22H22N4O5S — CID 3394807

IUPAC2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H22N4O5S/c1-15-4-5-16(2)17(12-15)14-23-24-21-11-8-19(26(27)28)13-22(21)32(29,30)25-18-6-9-20(31-3)10-7-18/h4-14,24-25H,1-3H3
InChIKeyFXOLIDQSAMUJEF-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 3394807) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID3394807
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H22N4O5S/c1-15-4-5-16(2)17(12-15)14-23-24-21-11-8-19(26(27)28)13-22(21)32(29,30)25-18-6-9-20(31-3)10-7-18/h4-14,24-25H,1-3H3
InChIKeyFXOLIDQSAMUJEF-UHFFFAOYSA-N
XLogP4.47
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.47
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

N-(4-methoxyphenyl)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18283507
N-(4-methoxyphenyl)-2-[2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3492789
N-(4-methoxyphenyl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42991074
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135684837
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18224948
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005
2-[[2-[(2E)-2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6187961
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
N-(4-methoxyphenyl)-5-nitro-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6304428
2-[(2E)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135608128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 3394807) is 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is FXOLIDQSAMUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-15-4-5-16(2)17(12-15)14-23-24-21-11-8-19(26(27)28)13-22(21)32(29,30)25-18-6-9-20(31-3)10-7-18/h4-14,24-25H,1-3H3.
What are the key properties of 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3394807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).