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

C23H26F3NO5S — CID 68649663

IUPAC2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C23H26F3NO5S/c1-14(2)15-10-16(23(24,25)26)12-17(11-15)33(30,31)27(3)20-8-4-7-19-18(20)6-5-9-21(19)32-13-22(28)29/h5-6,9-12,14,20H,4,7-8,13H2,1-3H3,(H,28,29)
InChIKeyUILHWVZESAQIGU-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.99
Rot. Bonds7

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

2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 68649663) has the molecular formula C23H26F3NO5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID68649663
Molecular FormulaC23H26F3NO5S
Molecular Weight485.52 g/mol
Exact Mass485.15
IUPAC Name2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C23H26F3NO5S/c1-14(2)15-10-16(23(24,25)26)12-17(11-15)33(30,31)27(3)20-8-4-7-19-18(20)6-5-9-21(19)32-13-22(28)29/h5-6,9-12,14,20H,4,7-8,13H2,1-3H3,(H,28,29)
InChIKeyUILHWVZESAQIGU-UHFFFAOYSA-N
XLogP4.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649549
2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649675
2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 89102398
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-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815000
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
tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
CID 143940246
2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649655
2-[[5-[4-(3-propan-2-ylphenyl)-N-sulfinoanilino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258571
2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19837449
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 68649663) is 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CC(C)c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C2CCCc3c(OCC(=O)O)cccc32)c1.
What is the InChIKey of 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is UILHWVZESAQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5S/c1-14(2)15-10-16(23(24,25)26)12-17(11-15)33(30,31)27(3)20-8-4-7-19-18(20)6-5-9-21(19)32-13-22(28)29/h5-6,9-12,14,20H,4,7-8,13H2,1-3H3,(H,28,29).
What are the key properties of 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 485.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[methyl-[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 68649663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).