1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C14H14N4O7S — CID 54410087

IUPAC1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILES[N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C14H14N4O7S/c15-17-16-10-6-4-9(5-7-10)2-1-3-13(20)25-18-12(19)8-11(14(18)21)26(22,23)24/h4-8,19,21H,1-3H2,(H,22,23,24)
InChIKeyVTMQZNURCFDIJU-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.07
Rot. Bonds7

About 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54410087) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54410087
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC Name1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILES[N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1
InChIInChI=1S/C14H14N4O7S/c15-17-16-10-6-4-9(5-7-10)2-1-3-13(20)25-18-12(19)8-11(14(18)21)26(22,23)24/h4-8,19,21H,1-3H2,(H,22,23,24)
InChIKeyVTMQZNURCFDIJU-UHFFFAOYSA-N
XLogP2.07
TPSA174.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54410087) is 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is [N-]=[N+]=Nc1ccc(CCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)cc1.
What is the InChIKey of 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is VTMQZNURCFDIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7S/c15-17-16-10-6-4-9(5-7-10)2-1-3-13(20)25-18-12(19)8-11(14(18)21)26(22,23)24/h4-8,19,21H,1-3H2,(H,22,23,24).
What are the key properties of 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 382.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azidophenyl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).