3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide

C17H26FN2O4S+ — CID 4148312

IUPAC3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H25FN2O4S/c18-16-5-2-1-4-15(16)14-25(22,23)13-6-17(21)19-7-3-8-20-9-11-24-12-10-20/h1-2,4-5H,3,6-14H2,(H,19,21)/p+1
InChIKeyFSZBIIIZBNESES-UHFFFAOYSA-O
MW373.47 g/mol
LogP-0.45
Rot. Bonds9

About 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide

3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide (PubChem CID 4148312) has the molecular formula C17H26FN2O4S+ and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
PubChem CID4148312
Molecular FormulaC17H26FN2O4S+
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Name3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1F)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H25FN2O4S/c18-16-5-2-1-4-15(16)14-25(22,23)13-6-17(21)19-7-3-8-20-9-11-24-12-10-20/h1-2,4-5H,3,6-14H2,(H,19,21)/p+1
InChIKeyFSZBIIIZBNESES-UHFFFAOYSA-O
XLogP-0.45
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
N-cyclopropyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 5057865
2-(2-fluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 7477668
3-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 5177299
2-(4-chloro-N-methylsulfonylanilino)-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 7477670
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 5053993
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
(3R)-3-(5-chloro-2-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7160797
1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
3-(2-fluorophenyl)-N-pentylpropanamide
CID 94133753
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide (CID 4148312) is 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1F)NCCC[NH+]1CCOCC1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The InChIKey is FSZBIIIZBNESES-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25FN2O4S/c18-16-5-2-1-4-15(16)14-25(22,23)13-6-17(21)19-7-3-8-20-9-11-24-12-10-20/h1-2,4-5H,3,6-14H2,(H,19,21)/p+1.
What are the key properties of 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide has a molecular weight of 373.47 g/mol, XLogP of -0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)propanamide is sourced from PubChem (CID 4148312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).