ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C24H30F3N3O6S2 — CID 66772615

IUPACethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C24H30F3N3O6S2/c1-3-36-23(31)15-30-22-10-6-9-21(20(22)14-28-30)29(2)38(34,35)19-12-16(24(25,26)27)11-18(13-19)37(32,33)17-7-4-5-8-17/h11-14,17,21H,3-10,15H2,1-2H3
InChIKeyOWIKJUZVAFYBNC-UHFFFAOYSA-N
MW577.65 g/mol
LogP3.88
Rot. Bonds8

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

ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 66772615) has the molecular formula C24H30F3N3O6S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID66772615
Molecular FormulaC24H30F3N3O6S2
Molecular Weight577.65 g/mol
Exact Mass577.15
IUPAC Nameethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C24H30F3N3O6S2/c1-3-36-23(31)15-30-22-10-6-9-21(20(22)14-28-30)29(2)38(34,35)19-12-16(24(25,26)27)11-18(13-19)37(32,33)17-7-4-5-8-17/h11-14,17,21H,3-10,15H2,1-2H3
InChIKeyOWIKJUZVAFYBNC-UHFFFAOYSA-N
XLogP3.88
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 66772615) is ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is OWIKJUZVAFYBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O6S2/c1-3-36-23(31)15-30-22-10-6-9-21(20(22)14-28-30)29(2)38(34,35)19-12-16(24(25,26)27)11-18(13-19)37(32,33)17-7-4-5-8-17/h11-14,17,21H,3-10,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 577.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-cyclopentylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 66772615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).