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

C23H19BrClFN2O6S — CID 59192581

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

2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192581) has the molecular formula C23H19BrClFN2O6S and a molecular weight of 585.84 g/mol. Its IUPAC name is 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 59192581
• Molecular Formula: C23H19BrClFN2O6S
• Molecular Weight: 585.84 g/mol
• Exact Mass: 583.98
• IUPAC Name: 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1
• InChI: InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)35(31,32)28-19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19,28H,1,4-5,12H2,(H,29,30)/t19-/m1/s1
• InChIKey: CGDNZCRFNUIQDC-LJQANCHMSA-N
• XLogP: 5.25
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192581) is 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1.

What is the InChIKey of 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is CGDNZCRFNUIQDC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19BrClFN2O6S/c24-17-10-14(11-27-23(17)34-21-8-7-13(26)9-18(21)25)35(31,32)28-19-5-1-4-16-15(19)3-2-6-20(16)33-12-22(29)30/h2-3,6-11,19,28H,1,4-5,12H2,(H,29,30)/t19-/m1/s1.

What are the key properties of 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 585.84 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).