N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C17H26ClF3N2O3S — CID 44526974

IUPACN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H25F3N2O3S.ClH/c1-12-5-3-6-13(2)22(12)11-15(23)10-21-26(24,25)16-8-4-7-14(9-16)17(18,19)20;/h4,7-9,12-13,15,21,23H,3,5-6,10-11H2,1-2H3;1H/t12-,13+,15-;/m0./s1
InChIKeyBZWYTROKVCLHOM-HGVXOAKISA-N
MW430.92 g/mol
LogP3.03
Rot. Bonds6

About N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 44526974) has the molecular formula C17H26ClF3N2O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID44526974
Molecular FormulaC17H26ClF3N2O3S
Molecular Weight430.92 g/mol
Exact Mass430.13
IUPAC NameN-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H25F3N2O3S.ClH/c1-12-5-3-6-13(2)22(12)11-15(23)10-21-26(24,25)16-8-4-7-14(9-16)17(18,19)20;/h4,7-9,12-13,15,21,23H,3,5-6,10-11H2,1-2H3;1H/t12-,13+,15-;/m0./s1
InChIKeyBZWYTROKVCLHOM-HGVXOAKISA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 44526974) is N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is C[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is BZWYTROKVCLHOM-HGVXOAKISA-N. The full InChI is InChI=1S/C17H25F3N2O3S.ClH/c1-12-5-3-6-13(2)22(12)11-15(23)10-21-26(24,25)16-8-4-7-14(9-16)17(18,19)20;/h4,7-9,12-13,15,21,23H,3,5-6,10-11H2,1-2H3;1H/t12-,13+,15-;/m0./s1.
What are the key properties of N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 430.92 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 44526974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).