N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide

C12H13BrF3NO2S — CID 80667364

IUPACN-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N(CCBr)C1CC1
InChIInChI=1S/C12H13BrF3NO2S/c13-7-8-17(9-5-6-9)20(18,19)11-4-2-1-3-10(11)12(14,15)16/h1-4,9H,5-8H2
InChIKeyZXSVABUPUDZAJM-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.25
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide

N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 80667364) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID80667364
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N(CCBr)C1CC1
InChIInChI=1S/C12H13BrF3NO2S/c13-7-8-17(9-5-6-9)20(18,19)11-4-2-1-3-10(11)12(14,15)16/h1-4,9H,5-8H2
InChIKeyZXSVABUPUDZAJM-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide (CID 80667364) is N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1ccccc1C(F)(F)F)N(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZXSVABUPUDZAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-7-8-17(9-5-6-9)20(18,19)11-4-2-1-3-10(11)12(14,15)16/h1-4,9H,5-8H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide?
N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 372.21 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 80667364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).