(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

C17H15BrF3NO6S — CID 170430274

IUPAC(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C17H15BrF3NO6S/c1-27-15-7-2-10(8-13(15)18)14(9-16(23)24)22-29(25,26)12-5-3-11(4-6-12)28-17(19,20)21/h2-8,14,22H,9H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyGYQLEWUDAWRYQD-CQSZACIVSA-N
MW498.27 g/mol
LogP3.85
Rot. Bonds8

About (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (PubChem CID 170430274) has the molecular formula C17H15BrF3NO6S and a molecular weight of 498.27 g/mol. Its IUPAC name is (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
PubChem CID170430274
Molecular FormulaC17H15BrF3NO6S
Molecular Weight498.27 g/mol
Exact Mass496.98
IUPAC Name(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1Br
InChIInChI=1S/C17H15BrF3NO6S/c1-27-15-7-2-10(8-13(15)18)14(9-16(23)24)22-29(25,26)12-5-3-11(4-6-12)28-17(19,20)21/h2-8,14,22H,9H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyGYQLEWUDAWRYQD-CQSZACIVSA-N
XLogP3.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.27
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430464
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (CID 170430274) is (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is COc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1Br.
What is the InChIKey of (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The InChIKey is GYQLEWUDAWRYQD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15BrF3NO6S/c1-27-15-7-2-10(8-13(15)18)14(9-16(23)24)22-29(25,26)12-5-3-11(4-6-12)28-17(19,20)21/h2-8,14,22H,9H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid has a molecular weight of 498.27 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 170430274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).