3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide

C9H9BrClNO3S — CID 20527440

IUPAC3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)CBr)c1
InChIInChI=1S/C9H9BrClNO3S/c1-12-16(14,15)6-2-3-8(11)7(4-6)9(13)5-10/h2-4,12H,5H2,1H3
InChIKeyRYPXPBPQGKXOPL-UHFFFAOYSA-N
MW326.60 g/mol
LogP1.83
Rot. Bonds4

About 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide

3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide (PubChem CID 20527440) has the molecular formula C9H9BrClNO3S and a molecular weight of 326.60 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide
PubChem CID20527440
Molecular FormulaC9H9BrClNO3S
Molecular Weight326.60 g/mol
Exact Mass324.92
IUPAC Name3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)CBr)c1
InChIInChI=1S/C9H9BrClNO3S/c1-12-16(14,15)6-2-3-8(11)7(4-6)9(13)5-10/h2-4,12H,5H2,1H3
InChIKeyRYPXPBPQGKXOPL-UHFFFAOYSA-N
XLogP1.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.60
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
2-chloro-5-(methylsulfamoyl)-N-prop-2-enylbenzamide
CID 9442250
2-chloro-5-(methylsulfamoyl)-N-pentylbenzamide
CID 46665691
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
N-butyl-2-chloro-N-ethyl-5-(methylsulfamoyl)benzamide
CID 51166063
N-(2-benzamidoethyl)-2-chloro-5-(methylsulfamoyl)benzamide
CID 38196368
4-chloro-3-[[(4-chlorobenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
CID 9442420
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974872
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975123
2-chloro-N-cyclopentyl-5-(methylsulfamoyl)benzamide
CID 9214313
2-chloro-N-(3-chlorophenyl)-5-(methylsulfamoyl)benzamide
CID 9412137

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide (CID 20527440) is 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(C(=O)CBr)c1.
What is the InChIKey of 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is RYPXPBPQGKXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO3S/c1-12-16(14,15)6-2-3-8(11)7(4-6)9(13)5-10/h2-4,12H,5H2,1H3.
What are the key properties of 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide?
3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 326.60 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 20527440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).