N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide

C12H13BrF3NO2S — CID 114758686

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CCBr)CC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13BrF3NO2S/c13-4-3-12(1-2-12)7-17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2
InChIKeyPEYLDAFFWZALFB-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.95
Rot. Bonds6

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 114758686) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID114758686
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CCBr)CC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13BrF3NO2S/c13-4-3-12(1-2-12)7-17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2
InChIKeyPEYLDAFFWZALFB-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide 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-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107329415
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,4-difluorobenzenesulfonamide
CID 113313602
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456575
N-(4-bromo-2-methylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 113271251
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
CID 114758687
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 114758683
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755713
N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
CID 60972331

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide (CID 114758686) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide is O=S(=O)(NCC1(CCBr)CC1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is PEYLDAFFWZALFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-4-3-12(1-2-12)7-17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2.
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 372.21 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 114758686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).