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

C10H11BrFNO4S — CID 104889696

IUPACmethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)17-2)13-18(15,16)9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3/t6-/m0/s1
InChIKeyJKKMNLGEHAFQNK-LURJTMIESA-N
MW340.17 g/mol
LogP1.43
Rot. Bonds4

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

methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 104889696) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
PubChem CID104889696
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Namemethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)17-2)13-18(15,16)9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3/t6-/m0/s1
InChIKeyJKKMNLGEHAFQNK-LURJTMIESA-N
XLogP1.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 103493671
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
N-(2-amino-1-cyclopropylethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527910
2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanethioamide
CID 116527541
methyl (2S)-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61141689
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate (CID 104889696) is methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is JKKMNLGEHAFQNK-LURJTMIESA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-6(10(14)17-2)13-18(15,16)9-4-3-7(11)5-8(9)12/h3-6,13H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 340.17 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 104889696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).