2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C17H20N4O4S — CID 3125905

IUPAC2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCN(C)/N=N/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/b20-18+
InChIKeyDOMVEXKTZKRJQW-CZIZESTLSA-N
MW376.44 g/mol
LogP2.22
Rot. Bonds8

About 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 3125905) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID3125905
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCN(C)/N=N/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/b20-18+
InChIKeyDOMVEXKTZKRJQW-CZIZESTLSA-N
XLogP2.22
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.22
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 3125905) is 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is CN(C)/N=N/c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DOMVEXKTZKRJQW-CZIZESTLSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-21(2)20-18-14-8-10-15(11-9-14)26(24,25)19-16(17(22)23)12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,22,23)/b20-18+.
What are the key properties of 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 376.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylaminodiazenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 3125905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).