4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid

C14H14N4O7S — CID 57025990

IUPAC4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(CCC(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14N4O7S/c15-17-16-10-3-1-9(2-4-10)14(26(23,24)25,8-7-13(21)22)18-11(19)5-6-12(18)20/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24,25)
InChIKeyQMANTUSLYHSZGH-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.29
Rot. Bonds7

About 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid

4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid (PubChem CID 57025990) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid.

Molecular Properties

Compound Name4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid
PubChem CID57025990
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC Name4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(CCC(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14N4O7S/c15-17-16-10-3-1-9(2-4-10)14(26(23,24)25,8-7-13(21)22)18-11(19)5-6-12(18)20/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24,25)
InChIKeyQMANTUSLYHSZGH-UHFFFAOYSA-N
XLogP2.29
TPSA185.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid?
The IUPAC name of 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid (CID 57025990) is 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid.
What is the SMILES notation for 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid?
The canonical SMILES for 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid is [N-]=[N+]=Nc1ccc(C(CCC(=O)O)(n2c(O)ccc2O)S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid?
The InChIKey is QMANTUSLYHSZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7S/c15-17-16-10-3-1-9(2-4-10)14(26(23,24)25,8-7-13(21)22)18-11(19)5-6-12(18)20/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24,25).
What are the key properties of 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid?
4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid has a molecular weight of 382.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidophenyl)-4-(2,5-dihydroxypyrrol-1-yl)-4-sulfobutanoic acid is sourced from PubChem (CID 57025990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).