3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C4H7BrF3NO4S2 — CID 174191027

IUPAC3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCBr)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7BrF3NO4S2/c5-2-1-3-14(10,11)9-15(12,13)4(6,7)8/h9H,1-3H2
InChIKeyXDVHBZRYUFLSLT-UHFFFAOYSA-N
MW334.14 g/mol
LogP0.54
Rot. Bonds5

About 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 174191027) has the molecular formula C4H7BrF3NO4S2 and a molecular weight of 334.14 g/mol. Its IUPAC name is 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID174191027
Molecular FormulaC4H7BrF3NO4S2
Molecular Weight334.14 g/mol
Exact Mass332.90
IUPAC Name3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCBr)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7BrF3NO4S2/c5-2-1-3-14(10,11)9-15(12,13)4(6,7)8/h9H,1-3H2
InChIKeyXDVHBZRYUFLSLT-UHFFFAOYSA-N
XLogP0.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide 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

11-methyl-N-(trifluoromethylsulfonyl)dodecane-1-sulfonamide
CID 158263815
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
3-(oxiran-2-yloxy)-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 102490574
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
5-[methoxy(dimethyl)silyl]-N-(trifluoromethylsulfonyl)pentane-1-sulfonamide
CID 153300698
N-(3-bromopropylsulfonyl)acetamide
CID 154090839
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
2,2,2-trifluoroethyl 3-bromopropane-1-sulfonate
CID 167044994
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973050

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 174191027) is 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is O=S(=O)(CCCBr)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is XDVHBZRYUFLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrF3NO4S2/c5-2-1-3-14(10,11)9-15(12,13)4(6,7)8/h9H,1-3H2.
What are the key properties of 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 334.14 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 174191027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).