2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid

C13H18BrNO4S — CID 43468745

IUPAC2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-9(2)12(13(16)17)15-7-8-20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyIXWNVQHCZWPJMU-UHFFFAOYSA-N
MW364.26 g/mol
LogP1.92
Rot. Bonds7

About 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid

2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid (PubChem CID 43468745) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
PubChem CID43468745
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCCS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-9(2)12(13(16)17)15-7-8-20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyIXWNVQHCZWPJMU-UHFFFAOYSA-N
XLogP1.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)sulfonyl-N-methylethanamine
CID 60641137
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
N-[2-(4-bromophenyl)sulfonylethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 42913850
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine
CID 123567383
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid (CID 43468745) is 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid is CC(C)C(NCCS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid?
The InChIKey is IXWNVQHCZWPJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9(2)12(13(16)17)15-7-8-20(18,19)11-5-3-10(14)4-6-11/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid?
2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid has a molecular weight of 364.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonylethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).