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

C17H20F3N3O2S — CID 24826096

IUPACN-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
SMILESCN(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)S(C)(=O)=O
InChIInChI=1S/C17H20F3N3O2S/c1-22(26(2,24)25)11-12-7-9-13(10-8-12)23-15-6-4-3-5-14(15)16(21-23)17(18,19)20/h7-10H,3-6,11H2,1-2H3
InChIKeyBHOFVHSAFRMNNU-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.16
Rot. Bonds4

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

N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide (PubChem CID 24826096) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
PubChem CID24826096
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC NameN-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide
SMILESCN(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)S(C)(=O)=O
InChIInChI=1S/C17H20F3N3O2S/c1-22(26(2,24)25)11-12-7-9-13(10-8-12)23-15-6-4-3-5-14(15)16(21-23)17(18,19)20/h7-10H,3-6,11H2,1-2H3
InChIKeyBHOFVHSAFRMNNU-UHFFFAOYSA-N
XLogP3.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide (CID 24826096) is N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide is CN(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is BHOFVHSAFRMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-22(26(2,24)25)11-12-7-9-13(10-8-12)23-15-6-4-3-5-14(15)16(21-23)17(18,19)20/h7-10H,3-6,11H2,1-2H3.
What are the key properties of N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide?
N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 387.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 24826096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).