2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C26H33NO5S — CID 89102398

IUPAC2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC=C(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C26H33NO5S/c1-17(2)18-13-19(26(3,4)5)15-20(14-18)33(30,31)27(6)23-11-7-10-22-21(23)9-8-12-24(22)32-16-25(28)29/h8-9,12-15,23H,1,7,10-11,16H2,2-6H3,(H,28,29)/t23-/m1/s1
InChIKeyRQDCUQJIWWZXSE-HSZRJFAPSA-N
MW471.62 g/mol
LogP5.18
Rot. Bonds7

About 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 89102398) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID89102398
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESC=C(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1
InChIInChI=1S/C26H33NO5S/c1-17(2)18-13-19(26(3,4)5)15-20(14-18)33(30,31)27(6)23-11-7-10-22-21(23)9-8-12-24(22)32-16-25(28)29/h8-9,12-15,23H,1,7,10-11,16H2,2-6H3,(H,28,29)/t23-/m1/s1
InChIKeyRQDCUQJIWWZXSE-HSZRJFAPSA-N
XLogP5.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649675
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-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815000
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
tert-butyl 2-[[(5R)-5-[[3-acetyl-5-(trifluoromethyl)phenyl]sulfonyl-benzylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate;propane
CID 143940246
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-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 77258629
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
2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649655

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 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) is 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C=C(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N(C)[C@@H]2CCCc3c(OCC(=O)O)cccc32)c1.
What is the InChIKey of 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is RQDCUQJIWWZXSE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-17(2)18-13-19(26(3,4)5)15-20(14-18)33(30,31)27(6)23-11-7-10-22-21(23)9-8-12-24(22)32-16-25(28)29/h8-9,12-15,23H,1,7,10-11,16H2,2-6H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 471.62 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[(3-tert-butyl-5-prop-1-en-2-ylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 89102398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).