(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C16H20F3NO2S — CID 138979652

IUPAC(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)S(=O)(=O)N1CC=C[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)23(21,22)20-11-7-10-13(14(20)16(17,18)19)12-8-5-4-6-9-12/h4-10,13-14H,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyNHFLHTMODUFBRH-KBPBESRZSA-N
MW347.40 g/mol
LogP3.70
Rot. Bonds2

About (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine

(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 138979652) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID138979652
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCC(C)(C)S(=O)(=O)N1CC=C[C@@H](c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)23(21,22)20-11-7-10-13(14(20)16(17,18)19)12-8-5-4-6-9-12/h4-10,13-14H,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyNHFLHTMODUFBRH-KBPBESRZSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(5-(diethylamino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567752
N-(4-(5-(allyl(methyl)amino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567773
N-(4-(5-(diethylamino)-5-methylhexyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567916
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-ethylmethanesulfonamide
CID 53321487
N-methyl-N-(2-phenylethyl)-1-[(2,2,2-trifluoroethyl)sulfonyl]piperidin-3-amine
CID 23723245
N-Methyl-N-((S)-2-phenyl-butyl)-benzenesulfonamide
CID 44324386
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
CID 53315613
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-(4,4,4-trifluorobutyl)methanesulfonamide
CID 53324293
trifluoromethyl 3-[(3S)-1-methylpiperidin-3-yl]benzenesulfonate
CID 44336139
trifluoromethyl 3-[(3S)-1-ethylpiperidin-3-yl]benzenesulfonate
CID 44336233
trifluoromethyl 3-[(3S)-1-propylpiperidin-3-yl]benzenesulfonate
CID 44336292
trifluoromethyl 3-[(3S)-1-butylpiperidin-3-yl]benzenesulfonate
CID 44336443

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 138979652) is (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine is CC(C)(C)S(=O)(=O)N1CC=C[C@@H](c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is NHFLHTMODUFBRH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-15(2,3)23(21,22)20-11-7-10-13(14(20)16(17,18)19)12-8-5-4-6-9-12/h4-10,13-14H,11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
(2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 347.40 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butylsulfonyl-3-phenyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 138979652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).