2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid

C23H17FN2O5S2 — CID 71550378

IUPAC2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c2cccnc2c1O
InChIInChI=1S/C23H17FN2O5S2/c24-16-7-3-14(4-8-16)15-5-9-17(10-6-15)33(30,31)26-19-12-20(32-13-21(27)28)23(29)22-18(19)2-1-11-25-22/h1-12,26,29H,13H2,(H,27,28)
InChIKeyUKLXMQNQLMZPJI-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.72
Rot. Bonds7

About 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid

2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid (PubChem CID 71550378) has the molecular formula C23H17FN2O5S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
PubChem CID71550378
Molecular FormulaC23H17FN2O5S2
Molecular Weight484.53 g/mol
Exact Mass484.06
IUPAC Name2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c2cccnc2c1O
InChIInChI=1S/C23H17FN2O5S2/c24-16-7-3-14(4-8-16)15-5-9-17(10-6-15)33(30,31)26-19-12-20(32-13-21(27)28)23(29)22-18(19)2-1-11-25-22/h1-12,26,29H,13H2,(H,27,28)
InChIKeyUKLXMQNQLMZPJI-UHFFFAOYSA-N
XLogP4.72
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid (CID 71550378) is 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c2cccnc2c1O.
What is the InChIKey of 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid?
The InChIKey is UKLXMQNQLMZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S2/c24-16-7-3-14(4-8-16)15-5-9-17(10-6-15)33(30,31)26-19-12-20(32-13-21(27)28)23(29)22-18(19)2-1-11-25-22/h1-12,26,29H,13H2,(H,27,28).
What are the key properties of 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid?
2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid has a molecular weight of 484.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(4-fluorophenyl)phenyl]sulfonylamino]-8-hydroxyquinolin-7-yl]sulfanylacetic acid is sourced from PubChem (CID 71550378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).