3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid

C11H14BrNO4S — CID 61009872

IUPAC3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-2-13(7-6-11(14)15)18(16,17)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H,14,15)
InChIKeyDAUHRCBKUMFRHU-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.93
Rot. Bonds6

About 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid

3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid (PubChem CID 61009872) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
PubChem CID61009872
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-2-13(7-6-11(14)15)18(16,17)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H,14,15)
InChIKeyDAUHRCBKUMFRHU-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992881
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009612
2-[(3-bromophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 61060306
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
3-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]propanoic acid
CID 61010738
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid (CID 61009872) is 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid?
The InChIKey is DAUHRCBKUMFRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-13(7-6-11(14)15)18(16,17)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid?
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).