2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C19H30N3O4S+ — CID 7925830

IUPAC2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C19H29N3O4S/c1-15-11-16(2)13-21(12-15)14-19(23)20-17-3-5-18(6-4-17)27(24,25)22-7-9-26-10-8-22/h3-6,15-16H,7-14H2,1-2H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyXBNVYFKJLDCLRH-HOTGVXAUSA-O
MW396.53 g/mol
LogP0.21
Rot. Bonds5

About 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 7925830) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID7925830
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C19H29N3O4S/c1-15-11-16(2)13-21(12-15)14-19(23)20-17-3-5-18(6-4-17)27(24,25)22-7-9-26-10-8-22/h3-6,15-16H,7-14H2,1-2H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyXBNVYFKJLDCLRH-HOTGVXAUSA-O
XLogP0.21
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-morpholin-4-ium-4-ylacetamide
CID 7368663
2-(3,5-dimethylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4278623
2-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 5084841
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
2-(4-methylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1152713
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7434576
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
2-(4-methylpiperidin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7471841
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-morpholin-4-ylacetamide
CID 1071220
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 6971312
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 7116551

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 7925830) is 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is XBNVYFKJLDCLRH-HOTGVXAUSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-15-11-16(2)13-21(12-15)14-19(23)20-17-3-5-18(6-4-17)27(24,25)22-7-9-26-10-8-22/h3-6,15-16H,7-14H2,1-2H3,(H,20,23)/p+1/t15-,16-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 396.53 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 7925830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).