N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide

C16H18F3N3O2S — CID 24826093

IUPACN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H18F3N3O2S/c1-25(23,24)20-10-11-6-8-12(9-7-11)22-14-5-3-2-4-13(14)15(21-22)16(17,18)19/h6-9,20H,2-5,10H2,1H3
InChIKeyIJIWVTTYTBFUES-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.82
Rot. Bonds4

About N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide

N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide (PubChem CID 24826093) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
PubChem CID24826093
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H18F3N3O2S/c1-25(23,24)20-10-11-6-8-12(9-7-11)22-14-5-3-2-4-13(14)15(21-22)16(17,18)19/h6-9,20H,2-5,10H2,1H3
InChIKeyIJIWVTTYTBFUES-UHFFFAOYSA-N
XLogP2.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide (CID 24826093) is N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is IJIWVTTYTBFUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-25(23,24)20-10-11-6-8-12(9-7-11)22-14-5-3-2-4-13(14)15(21-22)16(17,18)19/h6-9,20H,2-5,10H2,1H3.
What are the key properties of N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 373.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 24826093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).