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

C23H20ClFN2O5S — CID 44814826

IUPAC2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)33(30,31)27-21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21,27H,1,4-5,13H2,(H,28,29)
InChIKeyPOBKRYZGUCOTLU-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.36
Rot. Bonds7

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

2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44814826) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44814826
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Name2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)33(30,31)27-21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21,27H,1,4-5,13H2,(H,28,29)
InChIKeyPOBKRYZGUCOTLU-UHFFFAOYSA-N
XLogP4.36
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44814826) is 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is POBKRYZGUCOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-18-11-14(7-9-19(18)25)20-10-8-15(12-26-20)33(30,31)27-21-5-1-4-17-16(21)3-2-6-22(17)32-13-23(28)29/h2-3,6-12,21,27H,1,4-5,13H2,(H,28,29).
What are the key properties of 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 490.94 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44814826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).