2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid

C11H12BrNO5S — CID 64583509

IUPAC2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-7(14)13-10(11(15)16)6-19(17,18)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMOEOYJJJJFLFSZ-UHFFFAOYSA-N
MW350.19 g/mol
LogP0.81
Rot. Bonds5

About 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid

2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid (PubChem CID 64583509) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
PubChem CID64583509
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
SMILESCC(=O)NC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-7(14)13-10(11(15)16)6-19(17,18)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMOEOYJJJJFLFSZ-UHFFFAOYSA-N
XLogP0.81
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 71856972
(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 96537350
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid (CID 64583509) is 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid is CC(=O)NC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid?
The InChIKey is MOEOYJJJJFLFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-7(14)13-10(11(15)16)6-19(17,18)9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid?
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid has a molecular weight of 350.19 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 64583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).