3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid

C16H16BrNO4S — CID 45472537

IUPAC3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyLLMKUJDBFHBBEW-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.11
Rot. Bonds7

About 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid

3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid (PubChem CID 45472537) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
PubChem CID45472537
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyLLMKUJDBFHBBEW-UHFFFAOYSA-N
XLogP3.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic 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

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 160829148
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid (CID 45472537) is 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid?
The InChIKey is LLMKUJDBFHBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid?
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).