3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide

C11H13BrF3NO3S — CID 118470734

IUPAC3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO3S/c1-7-2-3-8(6-9(7)12)20(18,19)16-5-4-10(17)11(13,14)15/h2-3,6,10,16-17H,4-5H2,1H3
InChIKeyWFEOEJYZGJAQMB-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.35
Rot. Bonds5

About 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide

3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide (PubChem CID 118470734) has the molecular formula C11H13BrF3NO3S and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
PubChem CID118470734
Molecular FormulaC11H13BrF3NO3S
Molecular Weight376.19 g/mol
Exact Mass374.98
IUPAC Name3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(O)C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO3S/c1-7-2-3-8(6-9(7)12)20(18,19)16-5-4-10(17)11(13,14)15/h2-3,6,10,16-17H,4-5H2,1H3
InChIKeyWFEOEJYZGJAQMB-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Butyl 3-bromo-4-methylbenzenesulfonamide
CID 7213297
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 68754606
5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470287
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470523
3-bromo-5-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 132260761
3-bromo-N-[(3,3-difluorocyclobutyl)methyl]-4-methylbenzenesulfonamide
CID 132260918
5-bromo-2-fluoro-N-[(2R)-2-hydroxybutyl]benzenesulfonamide
CID 135124491
5-bromo-2-fluoro-N-(2-hydroxybutyl)benzenesulfonamide
CID 135124494
4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
CID 137521355
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]benzenesulfonamide
CID 137521379
5-bromo-N-(3-hydroxycyclobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 166003374

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide (CID 118470734) is 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(O)C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide?
The InChIKey is WFEOEJYZGJAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S/c1-7-2-3-8(6-9(7)12)20(18,19)16-5-4-10(17)11(13,14)15/h2-3,6,10,16-17H,4-5H2,1H3.
What are the key properties of 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide?
3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide has a molecular weight of 376.19 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 118470734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).