2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid

C14H18BrNO4S — CID 122100520

IUPAC2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCS(=O)(=O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H18BrNO4S/c1-10(14(17)18)16(12-5-6-12)7-8-21(19,20)13-4-2-3-11(15)9-13/h2-4,9-10,12H,5-8H2,1H3,(H,17,18)
InChIKeyJFUMKSBCAFSBKR-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid

2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid (PubChem CID 122100520) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid
PubChem CID122100520
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCS(=O)(=O)c1cccc(Br)c1)C1CC1
InChIInChI=1S/C14H18BrNO4S/c1-10(14(17)18)16(12-5-6-12)7-8-21(19,20)13-4-2-3-11(15)9-13/h2-4,9-10,12H,5-8H2,1H3,(H,17,18)
InChIKeyJFUMKSBCAFSBKR-UHFFFAOYSA-N
XLogP2.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
2-[(4-bromo-2-methylphenyl)methyl-cyclopropylamino]propanoic acid
CID 122100408
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
(2R)-1-[2-(3-bromophenyl)sulfonylethyl]pyrrolidine-2-carboxylic acid
CID 119914163
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
4-[2-(3-bromophenyl)sulfonylethyl]piperidine
CID 57195394
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid (CID 122100520) is 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CCS(=O)(=O)c1cccc(Br)c1)C1CC1.
What is the InChIKey of 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid?
The InChIKey is JFUMKSBCAFSBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-10(14(17)18)16(12-5-6-12)7-8-21(19,20)13-4-2-3-11(15)9-13/h2-4,9-10,12H,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid?
2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid has a molecular weight of 376.27 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).