N-tert-butyl-3-(tribromomethylsulfonyl)benzamide

C12H14Br3NO3S — CID 164778887

IUPACN-tert-butyl-3-(tribromomethylsulfonyl)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C12H14Br3NO3S/c1-11(2,3)16-10(17)8-5-4-6-9(7-8)20(18,19)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKeyFAISKFBGYPTNKD-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.78
Rot. Bonds2

About N-tert-butyl-3-(tribromomethylsulfonyl)benzamide

N-tert-butyl-3-(tribromomethylsulfonyl)benzamide (PubChem CID 164778887) has the molecular formula C12H14Br3NO3S and a molecular weight of 492.03 g/mol. Its IUPAC name is N-tert-butyl-3-(tribromomethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(tribromomethylsulfonyl)benzamide
PubChem CID164778887
Molecular FormulaC12H14Br3NO3S
Molecular Weight492.03 g/mol
Exact Mass488.82
IUPAC NameN-tert-butyl-3-(tribromomethylsulfonyl)benzamide
SMILESCC(C)(C)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C12H14Br3NO3S/c1-11(2,3)16-10(17)8-5-4-6-9(7-8)20(18,19)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKeyFAISKFBGYPTNKD-UHFFFAOYSA-N
XLogP3.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-3-(tribromomethylsulfonyl)benzamide 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

N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
3-(butan-2-ylsulfamoyl)-N-tert-butylbenzamide
CID 109062923
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
CID 22945090
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232
2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
CID 22944904
3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
CID 164778871
N-tert-butyl-3-[(3-chloro-4-fluorophenyl)sulfamoyl]benzamide
CID 109065192
N-tert-butyl-3-[2-(4-fluorophenyl)ethylsulfamoyl]benzamide
CID 109064999

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(tribromomethylsulfonyl)benzamide?
The IUPAC name of N-tert-butyl-3-(tribromomethylsulfonyl)benzamide (CID 164778887) is N-tert-butyl-3-(tribromomethylsulfonyl)benzamide.
What is the SMILES notation for N-tert-butyl-3-(tribromomethylsulfonyl)benzamide?
The canonical SMILES for N-tert-butyl-3-(tribromomethylsulfonyl)benzamide is CC(C)(C)NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of N-tert-butyl-3-(tribromomethylsulfonyl)benzamide?
The InChIKey is FAISKFBGYPTNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO3S/c1-11(2,3)16-10(17)8-5-4-6-9(7-8)20(18,19)12(13,14)15/h4-7H,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-3-(tribromomethylsulfonyl)benzamide?
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide has a molecular weight of 492.03 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(tribromomethylsulfonyl)benzamide is sourced from PubChem (CID 164778887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).