(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid

C20H24N4O4S — CID 42531153

IUPAC(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1
InChIInChI=1S/C20H24N4O4S/c25-20(26)19(15-16-7-3-1-4-8-16)22-29(27,28)18-11-9-17(10-12-18)21-23-24-13-5-2-6-14-24/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,25,26)/b23-21+/t19-/m0/s1
InChIKeyJPJJFZMHMZRKQQ-KFGJJWJMSA-N
MW416.50 g/mol
LogP3.15
Rot. Bonds8

About (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 42531153) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
PubChem CID42531153
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1
InChIInChI=1S/C20H24N4O4S/c25-20(26)19(15-16-7-3-1-4-8-16)22-29(27,28)18-11-9-17(10-12-18)21-23-24-13-5-2-6-14-24/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,25,26)/b23-21+/t19-/m0/s1
InChIKeyJPJJFZMHMZRKQQ-KFGJJWJMSA-N
XLogP3.15
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

dipotassium;3-phenyl-2-[4-(piperidin-1-yldiazenyl)phenyl]sulfonylazanidylpropanoate
CID 6514282
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CID 45290696
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-(2-hydroxyethylamino)ethanol;N-[4-(piperidin-1-yldiazenyl)phenyl]sulfonylacetamide
CID 17388729

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid (CID 42531153) is (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is JPJJFZMHMZRKQQ-KFGJJWJMSA-N. The full InChI is InChI=1S/C20H24N4O4S/c25-20(26)19(15-16-7-3-1-4-8-16)22-29(27,28)18-11-9-17(10-12-18)21-23-24-13-5-2-6-14-24/h1,3-4,7-12,19,22H,2,5-6,13-15H2,(H,25,26)/b23-21+/t19-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[4-(piperidin-1-yldiazenyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 42531153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).