2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H15BrF3NO3S — CID 115522718

IUPAC2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC(F)(F)F)c1ccc(CO)cc1Br
InChIInChI=1S/C12H15BrF3NO3S/c13-10-7-9(8-18)3-4-11(10)21(19,20)17-6-2-1-5-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2
InChIKeyXKHDJNKZODUIOB-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.95
Rot. Bonds7

About 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide

2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115522718) has the molecular formula C12H15BrF3NO3S and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115522718
Molecular FormulaC12H15BrF3NO3S
Molecular Weight390.22 g/mol
Exact Mass388.99
IUPAC Name2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCC(F)(F)F)c1ccc(CO)cc1Br
InChIInChI=1S/C12H15BrF3NO3S/c13-10-7-9(8-18)3-4-11(10)21(19,20)17-6-2-1-5-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2
InChIKeyXKHDJNKZODUIOB-UHFFFAOYSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)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

2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522640
2-fluoro-4-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79187804
2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83146874
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002108
2,4-dibromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232776
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115522718) is 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide is O=S(=O)(NCCCCC(F)(F)F)c1ccc(CO)cc1Br.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is XKHDJNKZODUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO3S/c13-10-7-9(8-18)3-4-11(10)21(19,20)17-6-2-1-5-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2.
What are the key properties of 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 390.22 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115522718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).