4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide

C17H20BrN3O3S — CID 50893745

IUPAC4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1ccccc1N(CC(=O)NN)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-12(2)15-5-3-4-6-16(15)21(11-17(22)20-19)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11,19H2,1-2H3,(H,20,22)
InChIKeyBQCRUQMXWLOHIG-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.76
Rot. Bonds6

About 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide

4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide (PubChem CID 50893745) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
PubChem CID50893745
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1ccccc1N(CC(=O)NN)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S/c1-12(2)15-5-3-4-6-16(15)21(11-17(22)20-19)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11,19H2,1-2H3,(H,20,22)
InChIKeyBQCRUQMXWLOHIG-UHFFFAOYSA-N
XLogP2.76
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.76
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-(2,3-dichlorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50892385
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
4-bromo-N-(2,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891831
2-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)acetamide
CID 50893600
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
N-(2-fluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 50890158
4-fluoro-N-(2-fluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50890637
N-[4-[(4-bromophenyl)-(2-hydrazinyl-2-oxoethyl)sulfamoyl]phenyl]acetamide
CID 50889129
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
N-[4-[(2-ethoxyphenyl)-(2-hydrazinyl-2-oxoethyl)sulfamoyl]phenyl]acetamide
CID 50889321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide (CID 50893745) is 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide is CC(C)c1ccccc1N(CC(=O)NN)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The InChIKey is BQCRUQMXWLOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-12(2)15-5-3-4-6-16(15)21(11-17(22)20-19)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11,19H2,1-2H3,(H,20,22).
What are the key properties of 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide?
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide has a molecular weight of 426.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 50893745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).