3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid

C9H9BrClNO4S — CID 106605107

IUPAC3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyCSHFZZQNPQXFEC-UHFFFAOYSA-N
MW342.60 g/mol
LogP1.86
Rot. Bonds5

About 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid

3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid (PubChem CID 106605107) has the molecular formula C9H9BrClNO4S and a molecular weight of 342.60 g/mol. Its IUPAC name is 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
PubChem CID106605107
Molecular FormulaC9H9BrClNO4S
Molecular Weight342.60 g/mol
Exact Mass340.91
IUPAC Name3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyCSHFZZQNPQXFEC-UHFFFAOYSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 106545570
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
ethyl 4-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoate
CID 106545378
3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
CID 2146033
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-[(2-chloro-4-pyridinyl)sulfonylamino]propanoic acid
CID 61249244
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
3-bromo-4-chloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 106546806
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid (CID 106605107) is 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is CSHFZZQNPQXFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14).
What are the key properties of 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid?
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 342.60 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 106605107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).