2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C20H20F3NO5S — CID 19837449

IUPAC2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5S/c21-20(22,23)12-7-9-13(10-8-12)30(27,28)19(24)16-5-1-4-15-14(16)3-2-6-17(15)29-11-18(25)26/h2-3,6-10,16,19H,1,4-5,11,24H2,(H,25,26)
InChIKeyTUETWTNQQTZJIY-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.35
Rot. Bonds6

About 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19837449) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19837449
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESNC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5S/c21-20(22,23)12-7-9-13(10-8-12)30(27,28)19(24)16-5-1-4-15-14(16)3-2-6-17(15)29-11-18(25)26/h2-3,6-10,16,19H,1,4-5,11,24H2,(H,25,26)
InChIKeyTUETWTNQQTZJIY-UHFFFAOYSA-N
XLogP3.35
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[5-[amino-(3,4-dichlorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19837459
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-[[4-[amino-(4-methoxyphenyl)sulfonylmethyl]-3,4-dihydro-2H-chromen-8-yl]oxy]acetic acid
CID 70399827
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-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649655
2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
2-[[5-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649675
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
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-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 19837449) is 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is NC(C1CCCc2c(OCC(=O)O)cccc21)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is TUETWTNQQTZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c21-20(22,23)12-7-9-13(10-8-12)30(27,28)19(24)16-5-1-4-15-14(16)3-2-6-17(15)29-11-18(25)26/h2-3,6-10,16,19H,1,4-5,11,24H2,(H,25,26).
What are the key properties of 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 443.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[amino-[4-(trifluoromethyl)phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).