2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C23H21FN2O5S — CID 44816533

IUPAC2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccnc2F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-23-17(6-3-13-25-23)15-9-11-16(12-10-15)32(29,30)26-20-7-1-5-19-18(20)4-2-8-21(19)31-14-22(27)28/h2-4,6,8-13,20,26H,1,5,7,14H2,(H,27,28)
InChIKeyGRKJREIEHWZOEL-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.71
Rot. Bonds7

About 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44816533) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44816533
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccnc2F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-23-17(6-3-13-25-23)15-9-11-16(12-10-15)32(29,30)26-20-7-1-5-19-18(20)4-2-8-21(19)31-14-22(27)28/h2-4,6,8-13,20,26H,1,5,7,14H2,(H,27,28)
InChIKeyGRKJREIEHWZOEL-UHFFFAOYSA-N
XLogP3.71
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44816533) is 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccnc2F)cc1.
What is the InChIKey of 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is GRKJREIEHWZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-23-17(6-3-13-25-23)15-9-11-16(12-10-15)32(29,30)26-20-7-1-5-19-18(20)4-2-8-21(19)31-14-22(27)28/h2-4,6,8-13,20,26H,1,5,7,14H2,(H,27,28).
What are the key properties of 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(2-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44816533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).