N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide

C13H18BrN3O5S — CID 25108050

IUPACN-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18BrN3O5S/c1-3-16(4-2)23(21,22)12(14)9-15-13(18)10-5-7-11(8-6-10)17(19)20/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyYGAVITBEXMHVPG-UHFFFAOYSA-N
MW408.27 g/mol
LogP1.72
Rot. Bonds8

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

N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide (PubChem CID 25108050) has the molecular formula C13H18BrN3O5S and a molecular weight of 408.27 g/mol. Its IUPAC name is N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide
PubChem CID25108050
Molecular FormulaC13H18BrN3O5S
Molecular Weight408.27 g/mol
Exact Mass407.02
IUPAC NameN-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide
SMILESCCN(CC)S(=O)(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18BrN3O5S/c1-3-16(4-2)23(21,22)12(14)9-15-13(18)10-5-7-11(8-6-10)17(19)20/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)
InChIKeyYGAVITBEXMHVPG-UHFFFAOYSA-N
XLogP1.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-ethylsulfonylethyl)-4-nitrobenzamide
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4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
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N-ethyl-4-nitro-N-pentan-3-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide (CID 25108050) is N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide is CCN(CC)S(=O)(=O)C(Br)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide?
The InChIKey is YGAVITBEXMHVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O5S/c1-3-16(4-2)23(21,22)12(14)9-15-13(18)10-5-7-11(8-6-10)17(19)20/h5-8,12H,3-4,9H2,1-2H3,(H,15,18).
What are the key properties of N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide?
N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide has a molecular weight of 408.27 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-2-(diethylsulfamoyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 25108050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).