N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C28H36N2O3S — CID 102166679

IUPACN-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCN(Cc3ccccc3)C[C@@H]1c1ccccc1)C(=O)C2
InChIInChI=1S/C28H36N2O3S/c1-27(2)23-13-15-28(27,26(31)17-23)20-34(32,33)29-25-14-16-30(18-21-9-5-3-6-10-21)19-24(25)22-11-7-4-8-12-22/h3-12,23-25,29H,13-20H2,1-2H3/t23-,24-,25-,28-/m1/s1
InChIKeyXSRSCEOHGRAWTK-PAHOUZJPSA-N
MW480.67 g/mol
LogP4.36
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 102166679) has the molecular formula C28H36N2O3S and a molecular weight of 480.67 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID102166679
Molecular FormulaC28H36N2O3S
Molecular Weight480.67 g/mol
Exact Mass480.24
IUPAC NameN-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCN(Cc3ccccc3)C[C@@H]1c1ccccc1)C(=O)C2
InChIInChI=1S/C28H36N2O3S/c1-27(2)23-13-15-28(27,26(31)17-23)20-34(32,33)29-25-14-16-30(18-21-9-5-3-6-10-21)19-24(25)22-11-7-4-8-12-22/h3-12,23-25,29H,13-20H2,1-2H3/t23-,24-,25-,28-/m1/s1
InChIKeyXSRSCEOHGRAWTK-PAHOUZJPSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2142650
N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2142649
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(1S,2S)-2-methylcyclohexyl]methanesulfonamide
CID 51707485
(3R,4R)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 7450726
(3S,4S)-N,1-dibenzyl-3-phenylpiperidin-4-amine
CID 11905043
N-[2-(4-chlorophenyl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422576
N-(2,3-dichlorophenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430856
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methanesulfonamide
CID 54068021
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 102166679) is N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H]1CCN(Cc3ccccc3)C[C@@H]1c1ccccc1)C(=O)C2.
What is the InChIKey of N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is XSRSCEOHGRAWTK-PAHOUZJPSA-N. The full InChI is InChI=1S/C28H36N2O3S/c1-27(2)23-13-15-28(27,26(31)17-23)20-34(32,33)29-25-14-16-30(18-21-9-5-3-6-10-21)19-24(25)22-11-7-4-8-12-22/h3-12,23-25,29H,13-20H2,1-2H3/t23-,24-,25-,28-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 480.67 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-3-phenylpiperidin-4-yl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 102166679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).