4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C21H28N4O6S — CID 3701494

IUPAC4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCC(=NNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O6S/c1-6-17(15-9-12-20(30-4)21(13-15)31-5)22-23-18-11-10-16(14-19(18)25(26)27)32(28,29)24(7-2)8-3/h9-14,23H,6-8H2,1-5H3
InChIKeyUYJJKSLXNPBSPH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.87
Rot. Bonds11

About 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3701494) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3701494
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCC(=NNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O6S/c1-6-17(15-9-12-20(30-4)21(13-15)31-5)22-23-18-11-10-16(14-19(18)25(26)27)32(28,29)24(7-2)8-3/h9-14,23H,6-8H2,1-5H3
InChIKeyUYJJKSLXNPBSPH-UHFFFAOYSA-N
XLogP3.87
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3634544
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
4-[2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5037866
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
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-4-[(3-methoxy-4-propoxyphenyl)methylamino]-3-nitrobenzenesulfonamide
CID 46410826
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
4-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 7959566

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3701494) is 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCC(=NNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is UYJJKSLXNPBSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-6-17(15-9-12-20(30-4)21(13-15)31-5)22-23-18-11-10-16(14-19(18)25(26)27)32(28,29)24(7-2)8-3/h9-14,23H,6-8H2,1-5H3.
What are the key properties of 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 464.54 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3,4-dimethoxyphenyl)propylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3701494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).