2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide

C10H12BrN3O5S — CID 106336080

IUPAC2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
SMILESCNS(=O)(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)8-6-7(14(16)17)2-3-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyLCBBFPKDTCHDCR-UHFFFAOYSA-N
MW366.19 g/mol
LogP0.64
Rot. Bonds6

About 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide

2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide (PubChem CID 106336080) has the molecular formula C10H12BrN3O5S and a molecular weight of 366.19 g/mol. Its IUPAC name is 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
PubChem CID106336080
Molecular FormulaC10H12BrN3O5S
Molecular Weight366.19 g/mol
Exact Mass364.97
IUPAC Name2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
SMILESCNS(=O)(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)8-6-7(14(16)17)2-3-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyLCBBFPKDTCHDCR-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'}

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Related Compounds

2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-5-methoxy-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 102685066
2-(methylamino)-N-[2-(methylsulfamoyl)ethyl]-5-nitropyridine-3-carboxamide
CID 106342495
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-amino-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106332725
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
CID 106235460
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide (CID 106336080) is 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide is CNS(=O)(=O)CCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide?
The InChIKey is LCBBFPKDTCHDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O5S/c1-12-20(18,19)5-4-13-10(15)8-6-7(14(16)17)2-3-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15).
What are the key properties of 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide?
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-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 2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 106336080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).