4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

C22H22N4O7S — CID 135607771

IUPAC4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C22H22N4O7S/c1-3-33-21-10-6-7-15(22(21)27)14-23-24-17-12-11-16(13-19(17)26(28)29)34(30,31)25-18-8-4-5-9-20(18)32-2/h4-14,24-25,27H,3H2,1-2H3/b23-14+
InChIKeyDFHNFBRGUCBADY-OEAKJJBVSA-N
MW486.51 g/mol
LogP3.95
Rot. Bonds10

About 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 135607771) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID135607771
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C22H22N4O7S/c1-3-33-21-10-6-7-15(22(21)27)14-23-24-17-12-11-16(13-19(17)26(28)29)34(30,31)25-18-8-4-5-9-20(18)32-2/h4-14,24-25,27H,3H2,1-2H3/b23-14+
InChIKeyDFHNFBRGUCBADY-OEAKJJBVSA-N
XLogP3.95
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511
2-ethoxy-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 4097319
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
4-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6281117
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 16959853
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 135607771) is 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is DFHNFBRGUCBADY-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-3-33-21-10-6-7-15(22(21)27)14-23-24-17-12-11-16(13-19(17)26(28)29)34(30,31)25-18-8-4-5-9-20(18)32-2/h4-14,24-25,27H,3H2,1-2H3/b23-14+.
What are the key properties of 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 486.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135607771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).