2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C23H27F3N2O5S — CID 68649655

IUPAC2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C23H27F3N2O5S/c1-3-28(4-2)16-11-15(23(24,25)26)12-17(13-16)34(31,32)27-20-9-5-8-19-18(20)7-6-10-21(19)33-14-22(29)30/h6-7,10-13,20,27H,3-5,8-9,14H2,1-2H3,(H,29,30)
InChIKeyOTNTUOSXZUIUMH-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.37
Rot. Bonds9

About 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 68649655) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID68649655
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C23H27F3N2O5S/c1-3-28(4-2)16-11-15(23(24,25)26)12-17(13-16)34(31,32)27-20-9-5-8-19-18(20)7-6-10-21(19)33-14-22(29)30/h6-7,10-13,20,27H,3-5,8-9,14H2,1-2H3,(H,29,30)
InChIKeyOTNTUOSXZUIUMH-UHFFFAOYSA-N
XLogP4.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 159930221
2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 157426880
2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174562
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-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-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174367
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[5-[[4-(3-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815333
tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;tert-butyl 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 159807868
2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 75075648

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 68649655) is 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CCN(CC)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c(OCC(=O)O)cccc32)c1.
What is the InChIKey of 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is OTNTUOSXZUIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-3-28(4-2)16-11-15(23(24,25)26)12-17(13-16)34(31,32)27-20-9-5-8-19-18(20)7-6-10-21(19)33-14-22(29)30/h6-7,10-13,20,27H,3-5,8-9,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 500.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 68649655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).