N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C13H15F3N2O2S — CID 114694184

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)11-3-1-2-4-12(11)21(19,20)18-9-10-5-7-17-8-6-10/h1-5,17-18H,6-9H2
InChIKeyXGNBOLKPPINMHI-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.90
Rot. Bonds4

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 114694184) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID114694184
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1=CCNCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)11-3-1-2-4-12(11)21(19,20)18-9-10-5-7-17-8-6-10/h1-5,17-18H,6-9H2
InChIKeyXGNBOLKPPINMHI-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721746
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 120723910
2-chloro-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721293
N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 119966447
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
1,1,1-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)methanesulfonamide
CID 114694187
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721199
2-fluoro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721594
N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 106145755

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 114694184) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1=CCNCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XGNBOLKPPINMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)11-3-1-2-4-12(11)21(19,20)18-9-10-5-7-17-8-6-10/h1-5,17-18H,6-9H2.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 114694184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).