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

C22H20F3N3O4S — CID 44611054

IUPAC2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)18-11-15(9-10-16(18)14-5-2-1-3-6-14)33(31,32)27-19-7-4-8-20-17(19)12-26-28(20)13-21(29)30/h1-3,5-6,9-12,19,27H,4,7-8,13H2,(H,29,30)
InChIKeyMRMKLDDDLVKMMD-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.01
Rot. Bonds6

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

2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611054) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611054
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4S/c23-22(24,25)18-11-15(9-10-16(18)14-5-2-1-3-6-14)33(31,32)27-19-7-4-8-20-17(19)12-26-28(20)13-21(29)30/h1-3,5-6,9-12,19,27H,4,7-8,13H2,(H,29,30)
InChIKeyMRMKLDDDLVKMMD-UHFFFAOYSA-N
XLogP4.01
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611054) is 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is MRMKLDDDLVKMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c23-22(24,25)18-11-15(9-10-16(18)14-5-2-1-3-6-14)33(31,32)27-19-7-4-8-20-17(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-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 479.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-phenyl-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).