4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide

C17H18Br2N4O5S — CID 4159654

IUPAC4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18Br2N4O5S/c1-3-22(4-2)29(27,28)13-5-6-15(16(9-13)23(25)26)21-20-10-11-7-12(18)8-14(19)17(11)24/h5-10,21,24H,3-4H2,1-2H3
InChIKeyVDVHIDOSNYVGHB-UHFFFAOYSA-N
MW550.23 g/mol
LogP4.30
Rot. Bonds8

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

4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 4159654) has the molecular formula C17H18Br2N4O5S and a molecular weight of 550.23 g/mol. Its IUPAC name is 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID4159654
Molecular FormulaC17H18Br2N4O5S
Molecular Weight550.23 g/mol
Exact Mass547.94
IUPAC Name4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NN=Cc2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18Br2N4O5S/c1-3-22(4-2)29(27,28)13-5-6-15(16(9-13)23(25)26)21-20-10-11-7-12(18)8-14(19)17(11)24/h5-10,21,24H,3-4H2,1-2H3
InChIKeyVDVHIDOSNYVGHB-UHFFFAOYSA-N
XLogP4.30
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.23
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5200673
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
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
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-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 4159654) is 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NN=Cc2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is VDVHIDOSNYVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N4O5S/c1-3-22(4-2)29(27,28)13-5-6-15(16(9-13)23(25)26)21-20-10-11-7-12(18)8-14(19)17(11)24/h5-10,21,24H,3-4H2,1-2H3.
What are the key properties of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 550.23 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4159654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).