methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate

C17H17BrFNO4S — CID 95788600

IUPACmethyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrFNO4S/c1-11(17(21)24-2)16(12-6-4-3-5-7-12)20-25(22,23)15-9-8-13(19)10-14(15)18/h3-11,16,20H,1-2H3/t11-,16-/m1/s1
InChIKeyWAQHSNRGLBTOSL-BDJLRTHQSA-N
MW430.30 g/mol
LogP3.42
Rot. Bonds6

About methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate

methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate (PubChem CID 95788600) has the molecular formula C17H17BrFNO4S and a molecular weight of 430.30 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
PubChem CID95788600
Molecular FormulaC17H17BrFNO4S
Molecular Weight430.30 g/mol
Exact Mass429.00
IUPAC Namemethyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)c1ccccc1
InChIInChI=1S/C17H17BrFNO4S/c1-11(17(21)24-2)16(12-6-4-3-5-7-12)20-25(22,23)15-9-8-13(19)10-14(15)18/h3-11,16,20H,1-2H3/t11-,16-/m1/s1
InChIKeyWAQHSNRGLBTOSL-BDJLRTHQSA-N
XLogP3.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
CID 60822658
2-bromo-4-fluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 47257541
2-bromo-4-fluoro-N-[1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 61073267
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47304636
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 61074330
2-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 107868985
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoate
CID 61059052
2-bromo-4-fluoro-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 47309798
2-bromo-4-fluoro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 47257678

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate (CID 95788600) is methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The InChIKey is WAQHSNRGLBTOSL-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H17BrFNO4S/c1-11(17(21)24-2)16(12-6-4-3-5-7-12)20-25(22,23)15-9-8-13(19)10-14(15)18/h3-11,16,20H,1-2H3/t11-,16-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate has a molecular weight of 430.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 95788600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).