4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide

C10H12BrN3O5S — CID 106336067

IUPAC4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
SMILESCNS(=O)(=O)CCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyAUZIJFPGXIRIKX-UHFFFAOYSA-N
MW366.19 g/mol
LogP0.64
Rot. Bonds6

About 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide

4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide (PubChem CID 106336067) has the molecular formula C10H12BrN3O5S and a molecular weight of 366.19 g/mol. Its IUPAC name is 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
PubChem CID106336067
Molecular FormulaC10H12BrN3O5S
Molecular Weight366.19 g/mol
Exact Mass364.97
IUPAC Name4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
SMILESCNS(=O)(=O)CCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyAUZIJFPGXIRIKX-UHFFFAOYSA-N
XLogP0.64
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 50.64
H-Bond Donors ≤ 52
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 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide 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

4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 60730880
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
4-[2-(methylsulfamoyl)ethylcarbamoyl]benzoic acid
CID 106341777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide (CID 106336067) is 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide is CNS(=O)(=O)CCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide?
The InChIKey is AUZIJFPGXIRIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15).
What are the key properties of 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide?
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide has a molecular weight of 366.19 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 106336067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).