4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H14BrF4NO2S — CID 103697346

IUPAC4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrF4NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyJZBULFOEPZOKQA-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.94
Rot. Bonds6

About 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 103697346) has the molecular formula C12H14BrF4NO2S and a molecular weight of 392.21 g/mol. Its IUPAC name is 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID103697346
Molecular FormulaC12H14BrF4NO2S
Molecular Weight392.21 g/mol
Exact Mass390.99
IUPAC Name4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrF4NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyJZBULFOEPZOKQA-UHFFFAOYSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide 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

4-bromo-N-butyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 103833721
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
4-bromo-3-fluoro-N-hexyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 103834154
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900
4-bromo-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 103833706
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
2-[(4-bromo-3-fluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103697437
3-fluoro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107483804
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 103697346) is 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JZBULFOEPZOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4NO2S/c1-2-3-6-18(8-12(15,16)17)21(19,20)9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 392.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-3-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 103697346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).