methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate

C21H25N3O5S — CID 19020073

IUPACmethyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(/N=N/c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-21(26)12-15-30(27,28)20-8-4-17(5-9-20)23-22-16-2-6-18(7-3-16)24-13-10-19(25)11-14-24/h2-9,19,25H,10-15H2,1H3/b23-22+
InChIKeyZOOQDGFDMOTHOQ-GHVJWSGMSA-N
MW431.51 g/mol
LogP3.40
Rot. Bonds7

About methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate

methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate (PubChem CID 19020073) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate
PubChem CID19020073
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(/N=N/c2ccc(N3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-29-21(26)12-15-30(27,28)20-8-4-17(5-9-20)23-22-16-2-6-18(7-3-16)24-13-10-19(25)11-14-24/h2-9,19,25H,10-15H2,1H3/b23-22+
InChIKeyZOOQDGFDMOTHOQ-GHVJWSGMSA-N
XLogP3.40
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate (CID 19020073) is methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(/N=N/c2ccc(N3CCC(O)CC3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate?
The InChIKey is ZOOQDGFDMOTHOQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-29-21(26)12-15-30(27,28)20-8-4-17(5-9-20)23-22-16-2-6-18(7-3-16)24-13-10-19(25)11-14-24/h2-9,19,25H,10-15H2,1H3/b23-22+.
What are the key properties of methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate?
methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate has a molecular weight of 431.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(4-hydroxypiperidin-1-yl)phenyl]diazenyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 19020073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).