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

C23H20F2N2O5S — CID 44815489

IUPAC2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cc(F)nc(F)c2)cc1
InChIInChI=1S/C23H20F2N2O5S/c24-21-11-15(12-22(25)26-21)14-7-9-16(10-8-14)33(30,31)27-19-5-1-4-18-17(19)3-2-6-20(18)32-13-23(28)29/h2-3,6-12,19,27H,1,4-5,13H2,(H,28,29)
InChIKeyLOAXZJLABKEKMM-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.85
Rot. Bonds7

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

2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44815489) has the molecular formula C23H20F2N2O5S and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44815489
Molecular FormulaC23H20F2N2O5S
Molecular Weight474.49 g/mol
Exact Mass474.11
IUPAC Name2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cc(F)nc(F)c2)cc1
InChIInChI=1S/C23H20F2N2O5S/c24-21-11-15(12-22(25)26-21)14-7-9-16(10-8-14)33(30,31)27-19-5-1-4-18-17(19)3-2-6-20(18)32-13-23(28)29/h2-3,6-12,19,27H,1,4-5,13H2,(H,28,29)
InChIKeyLOAXZJLABKEKMM-UHFFFAOYSA-N
XLogP3.85
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.85
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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Related Compounds

2-[[5-[[5-[3-(Trifluoromethyl)phenyl]pyridin-2-yl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814630
2-[[5-[[6-[2-(Trifluoromethyl)phenyl]pyridin-3-yl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814631
2-[[5-[[6-(5-Fluoro-2-methoxyphenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814824
2-[[5-[[6-(3-Chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814826
2-[[5-[[6-(3-Fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814827
2-[[5-[[6-(4-Fluoro-3-methylphenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814828
2-[[5-[[6-[3-(Trifluoromethyl)phenyl]pyridin-3-yl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814829
2-[[5-[[4-(5-Fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[5-[[4-(2-Fluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815488
2-[[5-[[4-(5-Fluoro-6-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815494
2-[[5-[[4-(2-Fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816533
2-[[5-[[4-[6-(Trifluoromethyl)pyridin-3-yl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816536

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44815489) is 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cc(F)nc(F)c2)cc1.
What is the InChIKey of 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is LOAXZJLABKEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O5S/c24-21-11-15(12-22(25)26-21)14-7-9-16(10-8-14)33(30,31)27-19-5-1-4-18-17(19)3-2-6-20(18)32-13-23(28)29/h2-3,6-12,19,27H,1,4-5,13H2,(H,28,29).
What are the key properties of 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(2,6-difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44815489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).