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

C25H24ClNO5S — CID 59192626

IUPAC2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)cc1
InChIInChI=1S/C25H24ClNO5S/c1-16-8-11-18(26)14-22(16)17-9-12-19(13-10-17)33(30,31)27-23-6-2-5-21-20(23)4-3-7-24(21)32-15-25(28)29/h3-4,7-14,23,27H,2,5-6,15H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyPSBWFDRCOBUGCX-HSZRJFAPSA-N
MW485.99 g/mol
LogP5.13
Rot. Bonds7

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

2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 59192626) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID59192626
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)cc1
InChIInChI=1S/C25H24ClNO5S/c1-16-8-11-18(26)14-22(16)17-9-12-19(13-10-17)33(30,31)27-23-6-2-5-21-20(23)4-3-7-24(21)32-15-25(28)29/h3-4,7-14,23,27H,2,5-6,15H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyPSBWFDRCOBUGCX-HSZRJFAPSA-N
XLogP5.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
2-[[5-[[4-(3-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815333
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-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 75075648
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283
2-[[5-[[4-(3-nitrophenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633413
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[5-[[4-(6-methoxy-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816535
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 71074639
2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815168

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 59192626) is 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is Cc1ccc(Cl)cc1-c1ccc(S(=O)(=O)N[C@@H]2CCCc3c(OCC(=O)O)cccc32)cc1.
What is the InChIKey of 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is PSBWFDRCOBUGCX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-16-8-11-18(26)14-22(16)17-9-12-19(13-10-17)33(30,31)27-23-6-2-5-21-20(23)4-3-7-24(21)32-15-25(28)29/h3-4,7-14,23,27H,2,5-6,15H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 485.99 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 59192626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).