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

C20H26N4O6S — CID 5200673

IUPACN,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCCOc1ccc(C=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C20H26N4O6S/c1-4-11-30-16-8-7-15(20(25)12-16)14-21-22-18-10-9-17(13-19(18)24(26)27)31(28,29)23(5-2)6-3/h7-10,12-14,22,25H,4-6,11H2,1-3H3
InChIKeyVJEWRLPWGPQTGG-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.57
Rot. Bonds11

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

N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 5200673) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID5200673
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC NameN,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCCOc1ccc(C=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C20H26N4O6S/c1-4-11-30-16-8-7-15(20(25)12-16)14-21-22-18-10-9-17(13-19(18)24(26)27)31(28,29)23(5-2)6-3/h7-10,12-14,22,25H,4-6,11H2,1-3H3
InChIKeyVJEWRLPWGPQTGG-UHFFFAOYSA-N
XLogP3.57
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4159654
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 5200673) is N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CCCOc1ccc(C=NNc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is VJEWRLPWGPQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-4-11-30-16-8-7-15(20(25)12-16)14-21-22-18-10-9-17(13-19(18)24(26)27)31(28,29)23(5-2)6-3/h7-10,12-14,22,25H,4-6,11H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5200673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).