4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide

C15H13BrF3NO4S — CID 74227940

IUPAC4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C15H13BrF3NO4S/c16-11-6-7-14(13(8-11)24-15(17,18)19)25(22,23)20-12(9-21)10-4-2-1-3-5-10/h1-8,12,20-21H,9H2/t12-/m0/s1
InChIKeyNXOFOZPGAYUFFK-LBPRGKRZSA-N
MW440.24 g/mol
LogP3.36
Rot. Bonds6

About 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 74227940) has the molecular formula C15H13BrF3NO4S and a molecular weight of 440.24 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID74227940
Molecular FormulaC15H13BrF3NO4S
Molecular Weight440.24 g/mol
Exact Mass438.97
IUPAC Name4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C15H13BrF3NO4S/c16-11-6-7-14(13(8-11)24-15(17,18)19)25(22,23)20-12(9-21)10-4-2-1-3-5-10/h1-8,12,20-21H,9H2/t12-/m0/s1
InChIKeyNXOFOZPGAYUFFK-LBPRGKRZSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 107861996
2-amino-5-bromo-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
CID 63182474
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 4997303
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000
5-bromo-2-methyl-N-(1-phenylpropyl)benzenesulfonamide
CID 63421088
3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 43242373
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 74227940) is 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H](CO)c1ccccc1)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NXOFOZPGAYUFFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13BrF3NO4S/c16-11-6-7-14(13(8-11)24-15(17,18)19)25(22,23)20-12(9-21)10-4-2-1-3-5-10/h1-8,12,20-21H,9H2/t12-/m0/s1.
What are the key properties of 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 440.24 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 74227940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).