3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid

C13H18BrNO4S — CID 167915142

IUPAC3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(c1ccc(Br)cc1)C(C)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-8-20(18,19)15-12(9(2)13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyUCCREYAFTBRHBW-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.54
Rot. Bonds7

About 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid

3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid (PubChem CID 167915142) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid
PubChem CID167915142
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(c1ccc(Br)cc1)C(C)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-8-20(18,19)15-12(9(2)13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyUCCREYAFTBRHBW-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-(propylamino)ethanesulfonamide
CID 106049594
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
2-[[(4-bromophenyl)methylsulfonylamino]methyl]-4-methylpentanoic acid
CID 120660662
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 94197095
N-[1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 47371512

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid (CID 167915142) is 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)NC(c1ccc(Br)cc1)C(C)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid?
The InChIKey is UCCREYAFTBRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-8-20(18,19)15-12(9(2)13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid?
3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-3-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 167915142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).