N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

C17H29N2O2S+ — CID 2314581

IUPACN-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(C)(C)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H28N2O2S/c1-14-10-15(2)12-19(11-14)13-17(3,4)18-22(20,21)16-8-6-5-7-9-16/h5-9,14-15,18H,10-13H2,1-4H3/p+1/t14-,15-/m1/s1
InChIKeyZBEOISVWRDLHMZ-HUUCEWRRSA-O
MW325.50 g/mol
LogP1.30
Rot. Bonds5

About N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (PubChem CID 2314581) has the molecular formula C17H29N2O2S+ and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
PubChem CID2314581
Molecular FormulaC17H29N2O2S+
Molecular Weight325.50 g/mol
Exact Mass325.19
IUPAC NameN-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(C)(C)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H28N2O2S/c1-14-10-15(2)12-19(11-14)13-17(3,4)18-22(20,21)16-8-6-5-7-9-16/h5-9,14-15,18H,10-13H2,1-4H3/p+1/t14-,15-/m1/s1
InChIKeyZBEOISVWRDLHMZ-HUUCEWRRSA-O
XLogP1.30
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
CID 2314582
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
CID 2346026
N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
N-[1-(diethylamino)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314590
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314619
N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide
CID 172624828
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]benzenesulfonamide
CID 157175668
N-(2-methyl-1-piperidin-1-ium-1-ylpropan-2-yl)thiophene-2-sulfonamide
CID 2317336
N'-[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 8904662
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8541550
ethyl 1-[2-(benzenesulfonamido)-2-methylpropyl]piperidine-4-carboxylate
CID 2320026

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (CID 2314581) is N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is C[C@@H]1C[C@@H](C)C[NH+](CC(C)(C)NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The InChIKey is ZBEOISVWRDLHMZ-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H28N2O2S/c1-14-10-15(2)12-19(11-14)13-17(3,4)18-22(20,21)16-8-6-5-7-9-16/h5-9,14-15,18H,10-13H2,1-4H3/p+1/t14-,15-/m1/s1.
What are the key properties of N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide has a molecular weight of 325.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2314581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).