N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C18H22N4O6S — CID 135615876

IUPACN,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6S/c1-4-21(5-2)29(26,27)14-7-8-15(16(11-14)22(24)25)20-19-12-13-6-9-17(23)18(10-13)28-3/h6-12,20,23H,4-5H2,1-3H3/b19-12+
InChIKeyCAUDNKRSINTSCS-XDHOZWIPSA-N
MW422.46 g/mol
LogP2.79
Rot. Bonds9

About N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 135615876) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID135615876
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC NameN,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6S/c1-4-21(5-2)29(26,27)14-7-8-15(16(11-14)22(24)25)20-19-12-13-6-9-17(23)18(10-13)28-3/h6-12,20,23H,4-5H2,1-3H3/b19-12+
InChIKeyCAUDNKRSINTSCS-XDHOZWIPSA-N
XLogP2.79
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4587772
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791
N-(3-chlorophenyl)-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679526
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 135615876) is N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is CAUDNKRSINTSCS-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-4-21(5-2)29(26,27)14-7-8-15(16(11-14)22(24)25)20-19-12-13-6-9-17(23)18(10-13)28-3/h6-12,20,23H,4-5H2,1-3H3/b19-12+.
What are the key properties of N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135615876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).