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

C19H15BrClF4NO5S — CID 46174625

IUPAC2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1c(F)c(Cl)cc2c1CCC[C@H]2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrClF4NO5S/c20-10-4-9(19(23,24)25)5-11(6-10)32(29,30)26-15-3-1-2-12-13(15)7-14(21)17(22)18(12)31-8-16(27)28/h4-7,15,26H,1-3,8H2,(H,27,28)/t15-/m1/s1
InChIKeyCGNMDCPJMPYMOX-OAHLLOKOSA-N
MW560.75 g/mol
LogP5.08
Rot. Bonds6

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

2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 46174625) has the molecular formula C19H15BrClF4NO5S and a molecular weight of 560.75 g/mol. Its IUPAC name is 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID46174625
Molecular FormulaC19H15BrClF4NO5S
Molecular Weight560.75 g/mol
Exact Mass558.95
IUPAC Name2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1c(F)c(Cl)cc2c1CCC[C@H]2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrClF4NO5S/c20-10-4-9(19(23,24)25)5-11(6-10)32(29,30)26-15-3-1-2-12-13(15)7-14(21)17(22)18(12)31-8-16(27)28/h4-7,15,26H,1-3,8H2,(H,27,28)/t15-/m1/s1
InChIKeyCGNMDCPJMPYMOX-OAHLLOKOSA-N
XLogP5.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 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) is 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1c(F)c(Cl)cc2c1CCC[C@H]2NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CGNMDCPJMPYMOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15BrClF4NO5S/c20-10-4-9(19(23,24)25)5-11(6-10)32(29,30)26-15-3-1-2-12-13(15)7-14(21)17(22)18(12)31-8-16(27)28/h4-7,15,26H,1-3,8H2,(H,27,28)/t15-/m1/s1.
What are the key properties of 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 560.75 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-[[3-bromo-5-(trifluoromethyl)phenyl]sulfonylamino]-3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 46174625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).