4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide

C21H18F2N4O4S — CID 16959862

IUPAC4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H18F2N4O4S/c1-13-3-7-19(14(2)9-13)26-32(30,31)16-5-8-20(21(11-16)27(28)29)25-24-12-15-4-6-17(22)18(23)10-15/h3-12,25-26H,1-2H3/b24-12+
InChIKeyXVIVRKOBNJXZIK-WYMPLXKRSA-N
MW460.46 g/mol
LogP4.74
Rot. Bonds7

About 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide

4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 16959862) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
PubChem CID16959862
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC Name4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H18F2N4O4S/c1-13-3-7-19(14(2)9-13)26-32(30,31)16-5-8-20(21(11-16)27(28)29)25-24-12-15-4-6-17(22)18(23)10-15/h3-12,25-26H,1-2H3/b24-12+
InChIKeyXVIVRKOBNJXZIK-WYMPLXKRSA-N
XLogP4.74
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.74
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-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4022308
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135659321
N-[4-[(E)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991182
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 16959853
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
2-[2-[(Z)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6303778
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide (CID 16959862) is 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(F)c(F)c3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is XVIVRKOBNJXZIK-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18F2N4O4S/c1-13-3-7-19(14(2)9-13)26-32(30,31)16-5-8-20(21(11-16)27(28)29)25-24-12-15-4-6-17(22)18(23)10-15/h3-12,25-26H,1-2H3/b24-12+.
What are the key properties of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 460.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16959862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).