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

C23H20BrFN2O6S — CID 59192586

IUPAC2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C23H20BrFN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29)
InChIKeyBNBOSTKLIPWKIU-UHFFFAOYSA-N
MW551.39 g/mol
LogP4.59
Rot. Bonds8

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

2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192586) has the molecular formula C23H20BrFN2O6S and a molecular weight of 551.39 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID59192586
Molecular FormulaC23H20BrFN2O6S
Molecular Weight551.39 g/mol
Exact Mass550.02
IUPAC Name2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C23H20BrFN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29)
InChIKeyBNBOSTKLIPWKIU-UHFFFAOYSA-N
XLogP4.59
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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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-(2,6-Difluoro-4-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815489
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-[[5-Bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815646

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192586) is 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is BNBOSTKLIPWKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29).
What are the key properties of 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 551.39 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).