N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride

C12H15ClF3N3O2S — CID 120721488

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H14F3N3O2S.ClH/c13-12(14,15)11-2-1-10(8-17-11)21(19,20)18-7-9-3-5-16-6-4-9;/h1-3,8,16,18H,4-7H2;1H
InChIKeyYOBQOVOAJSTVPL-UHFFFAOYSA-N
MW357.79 g/mol
LogP1.72
Rot. Bonds4

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride (PubChem CID 120721488) has the molecular formula C12H15ClF3N3O2S and a molecular weight of 357.79 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
PubChem CID120721488
Molecular FormulaC12H15ClF3N3O2S
Molecular Weight357.79 g/mol
Exact Mass357.05
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H14F3N3O2S.ClH/c13-12(14,15)11-2-1-10(8-17-11)21(19,20)18-7-9-3-5-16-6-4-9;/h1-3,8,16,18H,4-7H2;1H
InChIKeyYOBQOVOAJSTVPL-UHFFFAOYSA-N
XLogP1.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride (CID 120721488) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride?
The InChIKey is YOBQOVOAJSTVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S.ClH/c13-12(14,15)11-2-1-10(8-17-11)21(19,20)18-7-9-3-5-16-6-4-9;/h1-3,8,16,18H,4-7H2;1H.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride has a molecular weight of 357.79 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride is sourced from PubChem (CID 120721488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).