N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide

C9H9BrN2O5S — CID 75370821

IUPACN-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O5S/c1-6(13)11-18(16,17)5-7-2-3-8(12(14)15)4-9(7)10/h2-4H,5H2,1H3,(H,11,13)
InChIKeyHSONPHROZQKCDV-UHFFFAOYSA-N
MW337.15 g/mol
LogP1.32
Rot. Bonds4

About N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide

N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide (PubChem CID 75370821) has the molecular formula C9H9BrN2O5S and a molecular weight of 337.15 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
PubChem CID75370821
Molecular FormulaC9H9BrN2O5S
Molecular Weight337.15 g/mol
Exact Mass335.94
IUPAC NameN-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O5S/c1-6(13)11-18(16,17)5-7-2-3-8(12(14)15)4-9(7)10/h2-4H,5H2,1H3,(H,11,13)
InChIKeyHSONPHROZQKCDV-UHFFFAOYSA-N
XLogP1.32
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide 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-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187803
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81195034
N-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276928
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81196624
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide (CID 75370821) is N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide is CC(=O)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide?
The InChIKey is HSONPHROZQKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5S/c1-6(13)11-18(16,17)5-7-2-3-8(12(14)15)4-9(7)10/h2-4H,5H2,1H3,(H,11,13).
What are the key properties of N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide?
N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide has a molecular weight of 337.15 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 75370821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).