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

C20H24F3N3O5S — CID 44611651

IUPACethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OCC)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O5S/c1-3-30-14-8-13(20(21,22)23)9-15(10-14)32(28,29)25-17-6-5-7-18-16(17)11-24-26(18)12-19(27)31-4-2/h8-11,17,25H,3-7,12H2,1-2H3
InChIKeyYHKYGDPZZBSIIK-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.22
Rot. Bonds8

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

ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611651) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611651
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Nameethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OCC)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O5S/c1-3-30-14-8-13(20(21,22)23)9-15(10-14)32(28,29)25-17-6-5-7-18-16(17)11-24-26(18)12-19(27)31-4-2/h8-11,17,25H,3-7,12H2,1-2H3
InChIKeyYHKYGDPZZBSIIK-UHFFFAOYSA-N
XLogP3.22
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611651) is ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OCC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is YHKYGDPZZBSIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S/c1-3-30-14-8-13(20(21,22)23)9-15(10-14)32(28,29)25-17-6-5-7-18-16(17)11-24-26(18)12-19(27)31-4-2/h8-11,17,25H,3-7,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 475.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-ethoxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).