3-amino-2-(3-bromophenyl)sulfonylpropanoic acid

C9H10BrNO4S — CID 64693403

IUPAC3-amino-2-(3-bromophenyl)sulfonylpropanoic acid
SMILESNCC(C(=O)O)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c10-6-2-1-3-7(4-6)16(14,15)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyQUPZHDHZWIGIIW-UHFFFAOYSA-N
MW308.15 g/mol
LogP0.63
Rot. Bonds4

About 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid

3-amino-2-(3-bromophenyl)sulfonylpropanoic acid (PubChem CID 64693403) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromophenyl)sulfonylpropanoic acid
PubChem CID64693403
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name3-amino-2-(3-bromophenyl)sulfonylpropanoic acid
SMILESNCC(C(=O)O)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c10-6-2-1-3-7(4-6)16(14,15)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKeyQUPZHDHZWIGIIW-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
2-(3-bromophenyl)sulfonylpentan-3-amine
CID 64674046
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557
(3-bromophenyl)sulfonylmethyl acetate
CID 151243050
2-(3-bromophenyl)sulfonyl-1-phenylethanone
CID 64635813
(E)-3-(3-bromophenyl)sulfonylprop-2-enoic acid
CID 106435785
lithium 3-bromobenzenesulfonate
CID 139842272

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid (CID 64693403) is 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid is NCC(C(=O)O)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid?
The InChIKey is QUPZHDHZWIGIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-6-2-1-3-7(4-6)16(14,15)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13).
What are the key properties of 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid?
3-amino-2-(3-bromophenyl)sulfonylpropanoic acid has a molecular weight of 308.15 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 64693403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).