4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide

C16H18BrN3O3S — CID 50891884

IUPAC4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CC(=O)NN)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrN3O3S/c1-11-7-12(2)9-14(8-11)20(10-16(21)19-18)24(22,23)15-5-3-13(17)4-6-15/h3-9H,10,18H2,1-2H3,(H,19,21)
InChIKeyIAHLHFMIMXJZEA-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.25
Rot. Bonds5

About 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide

4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide (PubChem CID 50891884) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
PubChem CID50891884
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
SMILESCc1cc(C)cc(N(CC(=O)NN)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrN3O3S/c1-11-7-12(2)9-14(8-11)20(10-16(21)19-18)24(22,23)15-5-3-13(17)4-6-15/h3-9H,10,18H2,1-2H3,(H,19,21)
InChIKeyIAHLHFMIMXJZEA-UHFFFAOYSA-N
XLogP2.25
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891831
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
N-[4-[(4-bromophenyl)-(2-hydrazinyl-2-oxoethyl)sulfamoyl]phenyl]acetamide
CID 50889129
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 51345362
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)benzenesulfonamide
CID 50890034
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 50889911
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 50892349
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-dimethylphenyl)acetamide
CID 51345359
N-(3,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 91671580
4-bromo-N-(2,3-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892385

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide (CID 50891884) is 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide is Cc1cc(C)cc(N(CC(=O)NN)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide?
The InChIKey is IAHLHFMIMXJZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-11-7-12(2)9-14(8-11)20(10-16(21)19-18)24(22,23)15-5-3-13(17)4-6-15/h3-9H,10,18H2,1-2H3,(H,19,21).
What are the key properties of 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide?
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide has a molecular weight of 412.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 50891884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).