2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C24H21ClFNO6S — CID 59192563

IUPAC2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H21ClFNO6S/c25-20-13-17(33-16-9-7-15(26)8-10-16)11-12-23(20)34(30,31)27-21-5-1-4-19-18(21)3-2-6-22(19)32-14-24(28)29/h2-3,6-13,21,27H,1,4-5,14H2,(H,28,29)/t21-/m1/s1
InChIKeyHHUJDJXJGUMKDJ-OAQYLSRUSA-N
MW505.95 g/mol
LogP5.09
Rot. Bonds8

About 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192563) has the molecular formula C24H21ClFNO6S and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID59192563
Molecular FormulaC24H21ClFNO6S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H21ClFNO6S/c25-20-13-17(33-16-9-7-15(26)8-10-16)11-12-23(20)34(30,31)27-21-5-1-4-19-18(21)3-2-6-22(19)32-14-24(28)29/h2-3,6-13,21,27H,1,4-5,14H2,(H,28,29)/t21-/m1/s1
InChIKeyHHUJDJXJGUMKDJ-OAQYLSRUSA-N
XLogP5.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192563) is 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is HHUJDJXJGUMKDJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21ClFNO6S/c25-20-13-17(33-16-9-7-15(26)8-10-16)11-12-23(20)34(30,31)27-21-5-1-4-19-18(21)3-2-6-22(19)32-14-24(28)29/h2-3,6-13,21,27H,1,4-5,14H2,(H,28,29)/t21-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 505.95 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).