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

C23H21FN2O5S — CID 44814827

IUPAC2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C23H21FN2O5S/c24-16-5-1-4-15(12-16)20-11-10-17(13-25-20)32(29,30)26-21-8-2-7-19-18(21)6-3-9-22(19)31-14-23(27)28/h1,3-6,9-13,21,26H,2,7-8,14H2,(H,27,28)
InChIKeyJOECDOFPVBNLOG-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.71
Rot. Bonds7

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

2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44814827) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44814827
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C23H21FN2O5S/c24-16-5-1-4-15(12-16)20-11-10-17(13-25-20)32(29,30)26-21-8-2-7-19-18(21)6-3-9-22(19)31-14-23(27)28/h1,3-6,9-13,21,26H,2,7-8,14H2,(H,27,28)
InChIKeyJOECDOFPVBNLOG-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

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

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Related Compounds

Evatanepag
CID 9890801
Ono 1301
CID 6536812
2-[3-[[Pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid
CID 172055172
2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10455364
2-[3-[[Pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380863
2-[[5-[2-[(Z)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 6324632
2-[[1-[(quinolin-8-ylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 44211105
CP-533,536 metabolite M4
CID 9956982
Pyridine-N-oxide evatanepag
CID 10174241
Demethyl-hydroxy-omega-hydroxy evatanepag
CID 10238971
Demethyl-hydroxy-evatanepag
CID 10310827
F8Gcj24K7V
CID 22590509

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44814827) is 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(F)c2)nc1.
What is the InChIKey of 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JOECDOFPVBNLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-16-5-1-4-15(12-16)20-11-10-17(13-25-20)32(29,30)26-21-8-2-7-19-18(21)6-3-9-22(19)31-14-23(27)28/h1,3-6,9-13,21,26H,2,7-8,14H2,(H,27,28).
What are the key properties of 2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[6-(3-fluorophenyl)-3-pyridinyl]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-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44814827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).