2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C17H28N3O3S+ — CID 2576005

IUPAC2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)/p+1/t13-,14+
InChIKeyKMYZFKUOEQFQIN-OKILXGFUSA-O
MW354.50 g/mol
LogP-0.45
Rot. Bonds6

About 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 2576005) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID2576005
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@@H]1C[C@H](C)C[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)/p+1/t13-,14+
InChIKeyKMYZFKUOEQFQIN-OKILXGFUSA-O
XLogP-0.45
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 5084841
3-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 46685647
trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 8726538
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
2-(oxetan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84575707
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30126498
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2099648
2-(methanesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 112993993
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 2576005) is 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is C[C@@H]1C[C@H](C)C[NH+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is KMYZFKUOEQFQIN-OKILXGFUSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,19,21)(H2,18,22,23)/p+1/t13-,14+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 354.50 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 2576005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).