2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide

C16H25N2O3S+ — CID 8541550

IUPAC2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C16H24N2O3S/c1-12-7-13(2)10-18(9-12)11-16(19)17-14-5-4-6-15(8-14)22(3,20)21/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m0/s1
InChIKeyNWBPMWNTIPASMW-STQMWFEESA-O
MW325.45 g/mol
LogP0.59
Rot. Bonds4

About 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 8541550) has the molecular formula C16H25N2O3S+ and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID8541550
Molecular FormulaC16H25N2O3S+
Molecular Weight325.45 g/mol
Exact Mass325.16
IUPAC Name2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C16H24N2O3S/c1-12-7-13(2)10-18(9-12)11-16(19)17-14-5-4-6-15(8-14)22(3,20)21/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m0/s1
InChIKeyNWBPMWNTIPASMW-STQMWFEESA-O
XLogP0.59
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930273
N-(3-acetylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930165
2-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 5084841
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8903503
2-[(3S)-3-methylpiperidin-1-ium-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8903505
2-(1-adamantyl)-N-(3-methylsulfonylphenyl)acetamide
CID 17486752
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930384
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540748
2-[(3-methylsulfonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791259
3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 7343528

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 8541550) is 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide is C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is NWBPMWNTIPASMW-STQMWFEESA-O. The full InChI is InChI=1S/C16H24N2O3S/c1-12-7-13(2)10-18(9-12)11-16(19)17-14-5-4-6-15(8-14)22(3,20)21/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 325.45 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 8541550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).