4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C22H22N4O7S — CID 135613704

IUPAC4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(OC)cc3O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O7S/c1-14(19-10-8-17(33-3)12-22(19)27)23-24-20-11-9-18(13-21(20)26(28)29)34(30,31)25-15-4-6-16(32-2)7-5-15/h4-13,24-25,27H,1-3H3/b23-14+
InChIKeyPQURGDQUJVLNQK-OEAKJJBVSA-N
MW486.51 g/mol
LogP3.95
Rot. Bonds9

About 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 135613704) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID135613704
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(OC)cc3O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O7S/c1-14(19-10-8-17(33-3)12-22(19)27)23-24-20-11-9-18(13-21(20)26(28)29)34(30,31)25-15-4-6-16(32-2)7-5-15/h4-13,24-25,27H,1-3H3/b23-14+
InChIKeyPQURGDQUJVLNQK-OEAKJJBVSA-N
XLogP3.95
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
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

5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
CID 3893577
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
N-(4-chlorophenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3903228
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
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
4-[2-(2-adamantylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4997102
N-(4-chlorophenyl)-4-[2-(1-naphthalen-2-ylethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5144698
N-(2,4-dimethylphenyl)-2-[2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4685380
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 135613704) is 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(OC)cc3O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is PQURGDQUJVLNQK-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-14(19-10-8-17(33-3)12-22(19)27)23-24-20-11-9-18(13-21(20)26(28)29)34(30,31)25-15-4-6-16(32-2)7-5-15/h4-13,24-25,27H,1-3H3/b23-14+.
What are the key properties of 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 486.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135613704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).