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

C21H20N4O5S — CID 135659321

IUPACN-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H20N4O5S/c1-14-3-9-19(15(2)11-14)24-31(29,30)18-8-10-20(21(12-18)25(27)28)23-22-13-16-4-6-17(26)7-5-16/h3-13,23-24,26H,1-2H3/b22-13+
InChIKeyRGEKJXGHDXTRSC-LPYMAVHISA-N
MW440.48 g/mol
LogP4.16
Rot. Bonds7

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

N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135659321) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135659321
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC NameN-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H20N4O5S/c1-14-3-9-19(15(2)11-14)24-31(29,30)18-8-10-20(21(12-18)25(27)28)23-22-13-16-4-6-17(26)7-5-16/h3-13,23-24,26H,1-2H3/b22-13+
InChIKeyRGEKJXGHDXTRSC-LPYMAVHISA-N
XLogP4.16
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-[[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991182
N-(2,4-dimethylphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4022308
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 16959862
N-(2,4-dimethylphenyl)-3-nitro-4-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4007800
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
N-(3-chlorophenyl)-4-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135947861
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
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
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135659321) is N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(O)cc3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is RGEKJXGHDXTRSC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-14-3-9-19(15(2)11-14)24-31(29,30)18-8-10-20(21(12-18)25(27)28)23-22-13-16-4-6-17(26)7-5-16/h3-13,23-24,26H,1-2H3/b22-13+.
What are the key properties of N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 440.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135659321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).