2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H25BrN2O6S — CID 59192542

IUPAC2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc3c(c2)CCC3)c(Br)c1
InChIInChI=1S/C26H25BrN2O6S/c27-22-13-19(14-28-26(22)35-18-11-10-16-4-1-5-17(16)12-18)36(32,33)29-23-8-2-7-21-20(23)6-3-9-24(21)34-15-25(30)31/h3,6,9-14,23,29H,1-2,4-5,7-8,15H2,(H,30,31)
InChIKeyJOXWYPCUSMLJMJ-UHFFFAOYSA-N
MW573.47 g/mol
LogP4.94
Rot. Bonds8

About 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192542) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID59192542
Molecular FormulaC26H25BrN2O6S
Molecular Weight573.47 g/mol
Exact Mass572.06
IUPAC Name2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc3c(c2)CCC3)c(Br)c1
InChIInChI=1S/C26H25BrN2O6S/c27-22-13-19(14-28-26(22)35-18-11-10-16-4-1-5-17(16)12-18)36(32,33)29-23-8-2-7-21-20(23)6-3-9-24(21)34-15-25(30)31/h3,6,9-14,23,29H,1-2,4-5,7-8,15H2,(H,30,31)
InChIKeyJOXWYPCUSMLJMJ-UHFFFAOYSA-N
XLogP4.94
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815168
2-[[5-[[5-bromo-6-(4-ethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815820
2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815167
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192563
3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 66782255
2-[[5-[[4-(5-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814632
2-[[(5R)-5-[[3-methyl-4-(3-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192565
2-[[5-[[4-(3-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815333
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192542) is 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc3c(c2)CCC3)c(Br)c1.
What is the InChIKey of 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JOXWYPCUSMLJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c27-22-13-19(14-28-26(22)35-18-11-10-16-4-1-5-17(16)12-18)36(32,33)29-23-8-2-7-21-20(23)6-3-9-24(21)34-15-25(30)31/h3,6,9-14,23,29H,1-2,4-5,7-8,15H2,(H,30,31).
What are the key properties of 2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[5-bromo-6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 573.47 g/mol, XLogP of 4.94, 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-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).