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

C19H16BrF4NO5S — CID 46174562

IUPAC2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cc(F)cc2c1CCCC2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF4NO5S/c20-11-4-10(19(22,23)24)5-13(6-11)31(28,29)25-16-3-1-2-14-15(16)7-12(21)8-17(14)30-9-18(26)27/h4-8,16,25H,1-3,9H2,(H,26,27)
InChIKeyKAHLKCPPSAWQGW-UHFFFAOYSA-N
MW526.30 g/mol
LogP4.43
Rot. Bonds6

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

2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 46174562) has the molecular formula C19H16BrF4NO5S and a molecular weight of 526.30 g/mol. Its IUPAC name is 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID46174562
Molecular FormulaC19H16BrF4NO5S
Molecular Weight526.30 g/mol
Exact Mass524.99
IUPAC Name2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cc(F)cc2c1CCCC2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16BrF4NO5S/c20-11-4-10(19(22,23)24)5-13(6-11)31(28,29)25-16-3-1-2-14-15(16)7-12(21)8-17(14)30-9-18(26)27/h4-8,16,25H,1-3,9H2,(H,26,27)
InChIKeyKAHLKCPPSAWQGW-UHFFFAOYSA-N
XLogP4.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.30
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174625
2-[[(5R)-5-[[3,5-bis(methylsulfonyl)phenyl]sulfonylamino]-3-bromo-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192519
2-[[5-[[3-(diethylamino)-5-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 68649655
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
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-[[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-[[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 19855465
tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 157426880
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
3-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 59152897
3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 75082165
2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 46174562) is 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cc(F)cc2c1CCCC2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is KAHLKCPPSAWQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4NO5S/c20-11-4-10(19(22,23)24)5-13(6-11)31(28,29)25-16-3-1-2-14-15(16)7-12(21)8-17(14)30-9-18(26)27/h4-8,16,25H,1-3,9H2,(H,26,27).
What are the key properties of 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 526.30 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 46174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).