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

C24H26F3NO5S — CID 68649549

IUPAC2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(F)(F)F)cc(C2(C)CC2)c1
InChIInChI=1S/C24H26F3NO5S/c1-23(9-10-23)15-11-16(24(25,26)27)13-17(12-15)34(31,32)28(2)20-7-3-6-19-18(20)5-4-8-21(19)33-14-22(29)30/h4-5,8,11-13,20H,3,6-7,9-10,14H2,1-2H3,(H,29,30)
InChIKeyXSNMVGQREKWNJV-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.92
Rot. Bonds7

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

2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 68649549) has the molecular formula C24H26F3NO5S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID68649549
Molecular FormulaC24H26F3NO5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(F)(F)F)cc(C2(C)CC2)c1
InChIInChI=1S/C24H26F3NO5S/c1-23(9-10-23)15-11-16(24(25,26)27)13-17(12-15)34(31,32)28(2)20-7-3-6-19-18(20)5-4-8-21(19)33-14-22(29)30/h4-5,8,11-13,20H,3,6-7,9-10,14H2,1-2H3,(H,29,30)
InChIKeyXSNMVGQREKWNJV-UHFFFAOYSA-N
XLogP4.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.92
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-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649663
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
2-[(4R)-4-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44610870
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-[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
2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258629

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 68649549) is 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(F)(F)F)cc(C2(C)CC2)c1.
What is the InChIKey of 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is XSNMVGQREKWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5S/c1-23(9-10-23)15-11-16(24(25,26)27)13-17(12-15)34(31,32)28(2)20-7-3-6-19-18(20)5-4-8-21(19)33-14-22(29)30/h4-5,8,11-13,20H,3,6-7,9-10,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 497.54 g/mol, XLogP of 4.92, 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-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 68649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).