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

C16H15BrFNO4S — CID 45479958

IUPACmethyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3/t14-/m0/s1
InChIKeyMAQVTMGUCUCFHV-AWEZNQCLSA-N
MW416.27 g/mol
LogP2.65
Rot. Bonds6

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

methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 45479958) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID45479958
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Namemethyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3/t14-/m0/s1
InChIKeyMAQVTMGUCUCFHV-AWEZNQCLSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 95788600
(2R)-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 1267668
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 45479958) is methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is MAQVTMGUCUCFHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 416.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 45479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).