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

C13H20F3N3O2S — CID 90614927

IUPACN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H20F3N3O2S/c1-2-9-22(20,21)17-7-8-19-11-6-4-3-5-10(11)12(18-19)13(14,15)16/h17H,2-9H2,1H3
InChIKeyFSJBTYWWGQSRKQ-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.11
Rot. Bonds6

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

N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide (PubChem CID 90614927) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide
PubChem CID90614927
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H20F3N3O2S/c1-2-9-22(20,21)17-7-8-19-11-6-4-3-5-10(11)12(18-19)13(14,15)16/h17H,2-9H2,1H3
InChIKeyFSJBTYWWGQSRKQ-UHFFFAOYSA-N
XLogP2.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.11
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]propane-1-sulfonamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide (CID 90614927) is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide is CCCS(=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]propane-1-sulfonamide?
The InChIKey is FSJBTYWWGQSRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-2-9-22(20,21)17-7-8-19-11-6-4-3-5-10(11)12(18-19)13(14,15)16/h17H,2-9H2,1H3.
What are the key properties of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide?
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]propane-1-sulfonamide has a molecular weight of 339.38 g/mol, XLogP of 2.11, 6 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]propane-1-sulfonamide is sourced from PubChem (CID 90614927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).