N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide

C13H18BrF2NO2S — CID 80675253

IUPACN-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2NO2S/c1-3-11(4-2)17(8-7-14)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyUCXGKCJOLBIMSG-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.54
Rot. Bonds7

About N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide

N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 80675253) has the molecular formula C13H18BrF2NO2S and a molecular weight of 370.26 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
PubChem CID80675253
Molecular FormulaC13H18BrF2NO2S
Molecular Weight370.26 g/mol
Exact Mass369.02
IUPAC NameN-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCBr)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2NO2S/c1-3-11(4-2)17(8-7-14)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyUCXGKCJOLBIMSG-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-2,5-difluoro-N-methylbenzenesulfonamide
CID 104556434
2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
CID 80674481
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
N-(2,2-difluoroethyl)-2,5-difluoro-N-propylbenzenesulfonamide
CID 60607549
N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide
CID 80669895
N-(2-aminoethyl)-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 55243728
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 107343425
N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
CID 80675259
N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
CID 80674149
2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide (CID 80675253) is N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCBr)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is UCXGKCJOLBIMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO2S/c1-3-11(4-2)17(8-7-14)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide?
N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 370.26 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 80675253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).