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

C13H17BrF3NO2S — CID 80669345

IUPACN-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-2-3-9-18(10-8-14)21(19,20)12-7-5-4-6-11(12)13(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyCJLKAZHXSLRDLJ-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.89
Rot. Bonds7

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

N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 80669345) has the molecular formula C13H17BrF3NO2S and a molecular weight of 388.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
PubChem CID80669345
Molecular FormulaC13H17BrF3NO2S
Molecular Weight388.25 g/mol
Exact Mass387.01
IUPAC NameN-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-2-3-9-18(10-8-14)21(19,20)12-7-5-4-6-11(12)13(15,16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyCJLKAZHXSLRDLJ-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.89
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-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
N-(2-aminoethyl)-N-propyl-2-(trifluoromethyl)benzenesulfonamide
CID 61349925
N-(2-bromoethyl)-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide
CID 80667364
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754224
N-ethyl-N-(2-methylprop-2-enyl)-2-(trifluoromethyl)benzenesulfonamide
CID 78787053
N-(2-bromoethyl)-2-methyl-N-propylbenzenesulfonamide
CID 80673519
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
4-(dipropylsulfamoyl)-3-(trifluoromethyl)benzoic acid
CID 154156894
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 115622116

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide (CID 80669345) is N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide is CCCCN(CCBr)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CJLKAZHXSLRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2S/c1-2-3-9-18(10-8-14)21(19,20)12-7-5-4-6-11(12)13(15,16)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide?
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 388.25 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 80669345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).