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

C25H25BrN2O6S — CID 44815167

IUPAC2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1cc(C)cc(Oc2ncc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2Br)c1
InChIInChI=1S/C25H25BrN2O6S/c1-15-9-16(2)11-17(10-15)34-25-21(26)12-18(13-27-25)35(31,32)28-22-7-3-6-20-19(22)5-4-8-23(20)33-14-24(29)30/h4-5,8-13,22,28H,3,6-7,14H2,1-2H3,(H,29,30)
InChIKeyPEDWJICFRGHBRO-UHFFFAOYSA-N
MW561.45 g/mol
LogP5.07
Rot. Bonds8

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

2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44815167) has the molecular formula C25H25BrN2O6S and a molecular weight of 561.45 g/mol. Its IUPAC name is 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44815167
Molecular FormulaC25H25BrN2O6S
Molecular Weight561.45 g/mol
Exact Mass560.06
IUPAC Name2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1cc(C)cc(Oc2ncc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2Br)c1
InChIInChI=1S/C25H25BrN2O6S/c1-15-9-16(2)11-17(10-15)34-25-21(26)12-18(13-27-25)35(31,32)28-22-7-3-6-20-19(22)5-4-8-23(20)33-14-24(29)30/h4-5,8-13,22,28H,3,6-7,14H2,1-2H3,(H,29,30)
InChIKeyPEDWJICFRGHBRO-UHFFFAOYSA-N
XLogP5.07
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44815167) is 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is Cc1cc(C)cc(Oc2ncc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2Br)c1.
What is the InChIKey of 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is PEDWJICFRGHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O6S/c1-15-9-16(2)11-17(10-15)34-25-21(26)12-18(13-27-25)35(31,32)28-22-7-3-6-20-19(22)5-4-8-23(20)33-14-24(29)30/h4-5,8-13,22,28H,3,6-7,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 561.45 g/mol, XLogP of 5.07, 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-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44815167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).