3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid

C9H9Cl2NO4S — CID 21236350

IUPAC3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)C(CCl)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl2NO4S/c10-5-8(9(13)14)12-17(15,16)7-3-1-6(11)2-4-7/h1-4,8,12H,5H2,(H,13,14)
InChIKeyJSJSRBIURYGZDO-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.31
Rot. Bonds5

About 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid

3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid (PubChem CID 21236350) has the molecular formula C9H9Cl2NO4S and a molecular weight of 298.15 g/mol. Its IUPAC name is 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
PubChem CID21236350
Molecular FormulaC9H9Cl2NO4S
Molecular Weight298.15 g/mol
Exact Mass296.96
IUPAC Name3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)C(CCl)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl2NO4S/c10-5-8(9(13)14)12-17(15,16)7-3-1-6(11)2-4-7/h1-4,8,12H,5H2,(H,13,14)
InChIKeyJSJSRBIURYGZDO-UHFFFAOYSA-N
XLogP1.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
3-[2-[(4-chlorophenyl)sulfonylamino]propanoylamino]-2-methylpropanoic acid
CID 119237146
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid (CID 21236350) is 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid is O=C(O)C(CCl)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is JSJSRBIURYGZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO4S/c10-5-8(9(13)14)12-17(15,16)7-3-1-6(11)2-4-7/h1-4,8,12H,5H2,(H,13,14).
What are the key properties of 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid?
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 298.15 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 21236350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).