2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H37NO5S — CID 68649675

IUPAC2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C27H37NO5S/c1-26(2,3)18-14-19(27(4,5)6)16-20(15-18)34(31,32)28(7)23-12-8-11-22-21(23)10-9-13-24(22)33-17-25(29)30/h9-10,13-16,23H,8,11-12,17H2,1-7H3,(H,29,30)
InChIKeyJOAAZHCIVZYLCY-UHFFFAOYSA-N
MW487.66 g/mol
LogP5.44
Rot. Bonds6

About 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 68649675) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID68649675
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Name2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C27H37NO5S/c1-26(2,3)18-14-19(27(4,5)6)16-20(15-18)34(31,32)28(7)23-12-8-11-22-21(23)10-9-13-24(22)33-17-25(29)30/h9-10,13-16,23H,8,11-12,17H2,1-7H3,(H,29,30)
InChIKeyJOAAZHCIVZYLCY-UHFFFAOYSA-N
XLogP5.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

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-[[(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-[methyl-[3-(1-methylcyclopropyl)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649549
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
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-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258629
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261
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
5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
CID 77258456

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 68649675) is 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is JOAAZHCIVZYLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-26(2,3)18-14-19(27(4,5)6)16-20(15-18)34(31,32)28(7)23-12-8-11-22-21(23)10-9-13-24(22)33-17-25(29)30/h9-10,13-16,23H,8,11-12,17H2,1-7H3,(H,29,30).
What are the key properties of 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 487.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 68649675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).