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

C21H26F3N3O5S — CID 44611779

IUPACethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S/c1-4-31-20(28)12-27-19-7-5-6-18(17(19)11-25-27)26-33(29,30)16-9-14(21(22,23)24)8-15(10-16)32-13(2)3/h8-11,13,18,26H,4-7,12H2,1-3H3
InChIKeyOEJNXMVQSKCKTM-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.61
Rot. Bonds8

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

ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611779) has the molecular formula C21H26F3N3O5S and a molecular weight of 489.52 g/mol. Its IUPAC name is ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611779
Molecular FormulaC21H26F3N3O5S
Molecular Weight489.52 g/mol
Exact Mass489.15
IUPAC Nameethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OC(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O5S/c1-4-31-20(28)12-27-19-7-5-6-18(17(19)11-25-27)26-33(29,30)16-9-14(21(22,23)24)8-15(10-16)32-13(2)3/h8-11,13,18,26H,4-7,12H2,1-3H3
InChIKeyOEJNXMVQSKCKTM-UHFFFAOYSA-N
XLogP3.61
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.61
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-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611779) is ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(OC(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is OEJNXMVQSKCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5S/c1-4-31-20(28)12-27-19-7-5-6-18(17(19)11-25-27)26-33(29,30)16-9-14(21(22,23)24)8-15(10-16)32-13(2)3/h8-11,13,18,26H,4-7,12H2,1-3H3.
What are the key properties of ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 489.52 g/mol, XLogP of 3.61, 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-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).