N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride

C13H16ClF3N2O3S — CID 120721583

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3S.ClH/c14-13(15,16)21-11-2-1-3-12(8-11)22(19,20)18-9-10-4-6-17-7-5-10;/h1-4,8,17-18H,5-7,9H2;1H
InChIKeyYXAGMUYXKXILLK-UHFFFAOYSA-N
MW372.80 g/mol
LogP2.20
Rot. Bonds5

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 120721583) has the molecular formula C13H16ClF3N2O3S and a molecular weight of 372.80 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID120721583
Molecular FormulaC13H16ClF3N2O3S
Molecular Weight372.80 g/mol
Exact Mass372.05
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1=CCNCC1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3S.ClH/c14-13(15,16)21-11-2-1-3-12(8-11)22(19,20)18-9-10-4-6-17-7-5-10;/h1-4,8,17-18H,5-7,9H2;1H
InChIKeyYXAGMUYXKXILLK-UHFFFAOYSA-N
XLogP2.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
3-(methoxymethyl)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721516
3-acetyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721363
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-6-(trifluoromethyl)pyridine-3-sulfonamide;hydrochloride
CID 120721488
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride (CID 120721583) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1=CCNCC1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is YXAGMUYXKXILLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S.ClH/c14-13(15,16)21-11-2-1-3-12(8-11)22(19,20)18-9-10-4-6-17-7-5-10;/h1-4,8,17-18H,5-7,9H2;1H.
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 372.80 g/mol, XLogP of 2.20, 5 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)-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).