2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide

C14H17BrF3NO4S — CID 67312840

IUPAC2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide
SMILESCC(C)(C(O)CNC(=O)CBr)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3NO4S/c1-13(2,11(20)8-19-12(21)7-15)24(22,23)10-5-3-4-9(6-10)14(16,17)18/h3-6,11,20H,7-8H2,1-2H3,(H,19,21)
InChIKeyGUGYQSOEXLLRGF-UHFFFAOYSA-N
MW432.26 g/mol
LogP2.13
Rot. Bonds6

About 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide

2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide (PubChem CID 67312840) has the molecular formula C14H17BrF3NO4S and a molecular weight of 432.26 g/mol. Its IUPAC name is 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide
PubChem CID67312840
Molecular FormulaC14H17BrF3NO4S
Molecular Weight432.26 g/mol
Exact Mass431.00
IUPAC Name2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide
SMILESCC(C)(C(O)CNC(=O)CBr)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17BrF3NO4S/c1-13(2,11(20)8-19-12(21)7-15)24(22,23)10-5-3-4-9(6-10)14(16,17)18/h3-6,11,20H,7-8H2,1-2H3,(H,19,21)
InChIKeyGUGYQSOEXLLRGF-UHFFFAOYSA-N
XLogP2.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-Methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)morpholin-3-one
CID 45256334
2,2,2-trifluoro-N-[3-[3-(5-hydroxypentylsulfonyl)phenyl]propyl]acetamide
CID 87281208
N-(3-hydroxybutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 111433766
N-(3-hydroxy-4-methylpentyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 111461482
N-(2-hydroxypentyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 112294480
N-(2-hydroxy-3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 112358774
1-(Ethylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 115476612
1-(Propan-2-ylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 115476614
1-(Propylamino)-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 115476615
2-bromo-N-[2-hydroxy-3-methyl-3-(3-methylphenyl)sulfonylbutyl]acetamide
CID 143964341

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide?
The IUPAC name of 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide (CID 67312840) is 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide is CC(C)(C(O)CNC(=O)CBr)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide?
The InChIKey is GUGYQSOEXLLRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO4S/c1-13(2,11(20)8-19-12(21)7-15)24(22,23)10-5-3-4-9(6-10)14(16,17)18/h3-6,11,20H,7-8H2,1-2H3,(H,19,21).
What are the key properties of 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide?
2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide has a molecular weight of 432.26 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-hydroxy-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]acetamide is sourced from PubChem (CID 67312840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).