ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C19H22F3N3O5S — CID 44611372

IUPACethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-16-6-4-5-15(13(16)10-23-25)24-31(27,28)12-7-8-17(29-2)14(9-12)19(20,21)22/h7-10,15,24H,3-6,11H2,1-2H3
InChIKeyFVCZLKVMRAKCFJ-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611372) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611372
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Nameethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(OC)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-16-6-4-5-15(13(16)10-23-25)24-31(27,28)12-7-8-17(29-2)14(9-12)19(20,21)22/h7-10,15,24H,3-6,11H2,1-2H3
InChIKeyFVCZLKVMRAKCFJ-UHFFFAOYSA-N
XLogP2.83
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611372) is ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is FVCZLKVMRAKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-3-30-18(26)11-25-16-6-4-5-15(13(16)10-23-25)24-31(27,28)12-7-8-17(29-2)14(9-12)19(20,21)22/h7-10,15,24H,3-6,11H2,1-2H3.
What are the key properties of ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 461.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).