4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

C15H13BrF3NO3S — CID 90498080

IUPAC4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF3NO3S/c16-12-6-8-13(9-7-12)24(22,23)20-10-14(21,15(17,18)19)11-4-2-1-3-5-11/h1-9,20-21H,10H2
InChIKeyGOOIENMLTMZKJF-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.18
Rot. Bonds5

About 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide

4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (PubChem CID 90498080) has the molecular formula C15H13BrF3NO3S and a molecular weight of 424.24 g/mol. Its IUPAC name is 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
PubChem CID90498080
Molecular FormulaC15H13BrF3NO3S
Molecular Weight424.24 g/mol
Exact Mass422.98
IUPAC Name4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrF3NO3S/c16-12-6-8-13(9-7-12)24(22,23)20-10-14(21,15(17,18)19)11-4-2-1-3-5-11/h1-9,20-21H,10H2
InChIKeyGOOIENMLTMZKJF-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide
CID 99819088
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]thiophene-2-sulfonamide
CID 95376528
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide
CID 97355097
4-fluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781995
N-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-difluorobenzenesulfonamide
CID 166232776
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]imidazole-4-sulfonamide
CID 97355094
3,5-dimethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,2-oxazole-4-sulfonamide
CID 95376531
4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95376544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide (CID 90498080) is 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is O=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
The InChIKey is GOOIENMLTMZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3S/c16-12-6-8-13(9-7-12)24(22,23)20-10-14(21,15(17,18)19)11-4-2-1-3-5-11/h1-9,20-21H,10H2.
What are the key properties of 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide?
4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide has a molecular weight of 424.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 90498080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).