2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C25H23Cl2NO6S — CID 44815000

IUPAC2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Oc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2NO6S/c1-28(21-9-4-7-18-17(21)6-5-11-22(18)33-15-25(29)30)35(31,32)16-12-13-24(20(27)14-16)34-23-10-3-2-8-19(23)26/h2-3,5-6,8,10-14,21H,4,7,9,15H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOLJUUUSZDMKWPI-OAQYLSRUSA-N
MW536.43 g/mol
LogP5.95
Rot. Bonds8

About 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44815000) has the molecular formula C25H23Cl2NO6S and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44815000
Molecular FormulaC25H23Cl2NO6S
Molecular Weight536.43 g/mol
Exact Mass535.06
IUPAC Name2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Oc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C25H23Cl2NO6S/c1-28(21-9-4-7-18-17(21)6-5-11-22(18)33-15-25(29)30)35(31,32)16-12-13-24(20(27)14-16)34-23-10-3-2-8-19(23)26/h2-3,5-6,8,10-14,21H,4,7,9,15H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyOLJUUUSZDMKWPI-OAQYLSRUSA-N
XLogP5.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44815000) is 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN([C@@H]1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(Oc2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is OLJUUUSZDMKWPI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23Cl2NO6S/c1-28(21-9-4-7-18-17(21)6-5-11-22(18)33-15-25(29)30)35(31,32)16-12-13-24(20(27)14-16)34-23-10-3-2-8-19(23)26/h2-3,5-6,8,10-14,21H,4,7,9,15H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 536.43 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44815000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).