3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide

C10H12BrF3N2O2S — CID 107286165

IUPAC3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2S/c11-7-2-3-8(10(12,13)14)9(6-7)16-4-1-5-19(15,17)18/h2-3,6,16H,1,4-5H2,(H2,15,17,18)
InChIKeyBISHJVFOHCZRQM-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.56
Rot. Bonds5

About 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide

3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide (PubChem CID 107286165) has the molecular formula C10H12BrF3N2O2S and a molecular weight of 361.18 g/mol. Its IUPAC name is 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
PubChem CID107286165
Molecular FormulaC10H12BrF3N2O2S
Molecular Weight361.18 g/mol
Exact Mass359.98
IUPAC Name3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H12BrF3N2O2S/c11-7-2-3-8(10(12,13)14)9(6-7)16-4-1-5-19(15,17)18/h2-3,6,16H,1,4-5H2,(H2,15,17,18)
InChIKeyBISHJVFOHCZRQM-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-bromo-2-(trifluoromethyl)anilino]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

5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-N-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 107286817
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
4-bromo-N-(2-tert-butylsulfonylethyl)-2-(trifluoromethyl)aniline
CID 106723263
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide?
The IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide (CID 107286165) is 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide.
What is the SMILES notation for 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide?
The canonical SMILES for 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide?
The InChIKey is BISHJVFOHCZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S/c11-7-2-3-8(10(12,13)14)9(6-7)16-4-1-5-19(15,17)18/h2-3,6,16H,1,4-5H2,(H2,15,17,18).
What are the key properties of 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide?
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide has a molecular weight of 361.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide is sourced from PubChem (CID 107286165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).