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

C23H20BrClN2O6S — CID 44815168

IUPAC2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1cnc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C23H20BrClN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29)/t20-/m1/s1
InChIKeyKMEWXUSFDLQLHP-HXUWFJFHSA-N
MW567.85 g/mol
LogP5.11
Rot. Bonds8

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

2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44815168) has the molecular formula C23H20BrClN2O6S and a molecular weight of 567.85 g/mol. Its IUPAC name is 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44815168
Molecular FormulaC23H20BrClN2O6S
Molecular Weight567.85 g/mol
Exact Mass565.99
IUPAC Name2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1cnc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C23H20BrClN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29)/t20-/m1/s1
InChIKeyKMEWXUSFDLQLHP-HXUWFJFHSA-N
XLogP5.11
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192542
2-[[5-[[5-bromo-6-(3,5-dimethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815167
3-[4-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 66782255
2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192626
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283
2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192563
tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 59192628
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-[[5-[[4-(5-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814632

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44815168) is 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-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-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-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(Cl)cc2)c(Br)c1.
What is the InChIKey of 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is KMEWXUSFDLQLHP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20BrClN2O6S/c24-19-11-16(12-26-23(19)33-15-9-7-14(25)8-10-15)34(30,31)27-20-5-1-4-18-17(20)3-2-6-21(18)32-13-22(28)29/h2-3,6-12,20,27H,1,4-5,13H2,(H,28,29)/t20-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 567.85 g/mol, XLogP of 5.11, 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-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44815168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).