3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide

C17H21F3N4O2S — CID 59531696

IUPAC3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
SMILESCCNCc1cc(S(N)(=O)=O)ccc1-n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C17H21F3N4O2S/c1-2-22-10-11-9-12(27(21,25)26)7-8-14(11)24-15-6-4-3-5-13(15)16(23-24)17(18,19)20/h7-9,22H,2-6,10H2,1H3,(H2,21,25,26)
InChIKeyPPPMGLUBCOGCAS-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.53
Rot. Bonds5

About 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide

3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide (PubChem CID 59531696) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
PubChem CID59531696
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide
SMILESCCNCc1cc(S(N)(=O)=O)ccc1-n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C17H21F3N4O2S/c1-2-22-10-11-9-12(27(21,25)26)7-8-14(11)24-15-6-4-3-5-13(15)16(23-24)17(18,19)20/h7-9,22H,2-6,10H2,1H3,(H2,21,25,26)
InChIKeyPPPMGLUBCOGCAS-UHFFFAOYSA-N
XLogP2.53
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide (CID 59531696) is 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide is CCNCc1cc(S(N)(=O)=O)ccc1-n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
The InChIKey is PPPMGLUBCOGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-2-22-10-11-9-12(27(21,25)26)7-8-14(11)24-15-6-4-3-5-13(15)16(23-24)17(18,19)20/h7-9,22H,2-6,10H2,1H3,(H2,21,25,26).
What are the key properties of 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide?
3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide has a molecular weight of 402.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).