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

C22H33N2O3S+ — CID 2142649

IUPACN-(1-benzylpiperidin-1-ium-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)NC1CC[NH+](Cc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H32N2O3S/c1-21(2)18-8-11-22(21,20(25)14-18)16-28(26,27)23-19-9-12-24(13-10-19)15-17-6-4-3-5-7-17/h3-7,18-19,23H,8-16H2,1-2H3/p+1/t18-,22-/m1/s1
InChIKeyLWACJXZEKZVVLO-XMSQKQJNSA-O
MW405.58 g/mol
LogP1.55
Rot. Bonds6

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

N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 2142649) has the molecular formula C22H33N2O3S+ and a molecular weight of 405.58 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID2142649
Molecular FormulaC22H33N2O3S+
Molecular Weight405.58 g/mol
Exact Mass405.22
IUPAC NameN-(1-benzylpiperidin-1-ium-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)NC1CC[NH+](Cc3ccccc3)CC1)C(=O)C2
InChIInChI=1S/C22H32N2O3S/c1-21(2)18-8-11-22(21,20(25)14-18)16-28(26,27)23-19-9-12-24(13-10-19)15-17-6-4-3-5-7-17/h3-7,18-19,23H,8-16H2,1-2H3/p+1/t18-,22-/m1/s1
InChIKeyLWACJXZEKZVVLO-XMSQKQJNSA-O
XLogP1.55
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-cyclopentyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 4650688
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
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
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-ethylphenyl)methanesulfonamide
CID 5268681
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 51109838
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(1S,2S)-2-methylcyclohexyl]methanesulfonamide
CID 51707485
2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]benzamide
CID 7939190
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
N-cyclohexyl-4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzenesulfonamide
CID 4279280

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 2142649) is N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-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)NC1CC[NH+](Cc3ccccc3)CC1)C(=O)C2.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is LWACJXZEKZVVLO-XMSQKQJNSA-O. The full InChI is InChI=1S/C22H32N2O3S/c1-21(2)18-8-11-22(21,20(25)14-18)16-28(26,27)23-19-9-12-24(13-10-19)15-17-6-4-3-5-7-17/h3-7,18-19,23H,8-16H2,1-2H3/p+1/t18-,22-/m1/s1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 405.58 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 2142649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).