3-amino-3-(4-bromophenyl)sulfonylpropanoic acid

C9H10BrNO4S — CID 117037426

IUPAC3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
SMILESNC(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO4S/c10-6-1-3-7(4-2-6)16(14,15)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyVBEAXRQUPMFOHM-UHFFFAOYSA-N
MW308.15 g/mol
LogP0.98
Rot. Bonds4

About 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid

3-amino-3-(4-bromophenyl)sulfonylpropanoic acid (PubChem CID 117037426) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
PubChem CID117037426
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
SMILESNC(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO4S/c10-6-1-3-7(4-2-6)16(14,15)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyVBEAXRQUPMFOHM-UHFFFAOYSA-N
XLogP0.98
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
3-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
CID 82347872
2-(4-bromophenyl)sulfonylpentan-3-one
CID 64866533
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
ethyl 2-(4-bromophenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 141375237
3-amino-3-methylsulfonylpropanoic acid
CID 117037439
3-amino-3-propan-2-ylsulfonylpropanoic acid
CID 117037441
2-[(4-bromophenyl)sulfonylamino]oxyacetic acid
CID 60661242
2-amino-2-(4-chlorophenyl)sulfonylethanol
CID 117037336
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid (CID 117037426) is 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid is NC(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid?
The InChIKey is VBEAXRQUPMFOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-6-1-3-7(4-2-6)16(14,15)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid?
3-amino-3-(4-bromophenyl)sulfonylpropanoic acid has a molecular weight of 308.15 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 117037426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).