2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C22H20F3N3O5S — CID 44611849

IUPAC2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(Oc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)14-9-16(33-15-5-2-1-3-6-15)11-17(10-14)34(31,32)27-19-7-4-8-20-18(19)12-26-28(20)13-21(29)30/h1-3,5-6,9-12,19,27H,4,7-8,13H2,(H,29,30)
InChIKeyQEFUZOHWWASGAT-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611849) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611849
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(Oc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O5S/c23-22(24,25)14-9-16(33-15-5-2-1-3-6-15)11-17(10-14)34(31,32)27-19-7-4-8-20-18(19)12-26-28(20)13-21(29)30/h1-3,5-6,9-12,19,27H,4,7-8,13H2,(H,29,30)
InChIKeyQEFUZOHWWASGAT-UHFFFAOYSA-N
XLogP4.13
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611849) is 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(Oc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is QEFUZOHWWASGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c23-22(24,25)14-9-16(33-15-5-2-1-3-6-15)11-17(10-14)34(31,32)27-19-7-4-8-20-18(19)12-26-28(20)13-21(29)30/h1-3,5-6,9-12,19,27H,4,7-8,13H2,(H,29,30).
What are the key properties of 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 495.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-phenoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).