N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide

C12H18F3N3O2S — CID 90614926

IUPACN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-7-8-18-10-6-4-3-5-9(10)11(17-18)12(13,14)15/h16H,2-8H2,1H3
InChIKeyVEAYFSITWSJFED-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.72
Rot. Bonds5

About N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide

N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide (PubChem CID 90614926) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide
PubChem CID90614926
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-7-8-18-10-6-4-3-5-9(10)11(17-18)12(13,14)15/h16H,2-8H2,1H3
InChIKeyVEAYFSITWSJFED-UHFFFAOYSA-N
XLogP1.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide (CID 90614926) is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide?
The InChIKey is VEAYFSITWSJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-2-21(19,20)16-7-8-18-10-6-4-3-5-9(10)11(17-18)12(13,14)15/h16H,2-8H2,1H3.
What are the key properties of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide?
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide has a molecular weight of 325.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 90614926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).