N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C19H24N4O7S — CID 3391598

IUPACN,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H24N4O7S/c1-5-22(6-2)31(27,28)18-11-14(23(25)26)7-8-15(18)21-20-12-13-9-16(29-3)19(24)17(10-13)30-4/h7-12,21,24H,5-6H2,1-4H3
InChIKeyINFNTXPBJFDQEV-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.79
Rot. Bonds10

About N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 3391598) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID3391598
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC NameN,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H24N4O7S/c1-5-22(6-2)31(27,28)18-11-14(23(25)26)7-8-15(18)21-20-12-13-9-16(29-3)19(24)17(10-13)30-4/h7-12,21,24H,5-6H2,1-4H3
InChIKeyINFNTXPBJFDQEV-UHFFFAOYSA-N
XLogP2.79
TPSA143.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 46803816
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
N-(4-chlorophenyl)-2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135874288
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 3391598) is N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is INFNTXPBJFDQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-5-22(6-2)31(27,28)18-11-14(23(25)26)7-8-15(18)21-20-12-13-9-16(29-3)19(24)17(10-13)30-4/h7-12,21,24H,5-6H2,1-4H3.
What are the key properties of N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 3391598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).