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

C18H28N2O4S — CID 3237976

IUPAC3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H28N2O4S/c1-16-5-2-3-6-17(16)15-25(22,23)14-7-18(21)19-8-4-9-20-10-12-24-13-11-20/h2-3,5-6H,4,7-15H2,1H3,(H,19,21)
InChIKeyAAYCQLCRISZYAN-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.14
Rot. Bonds9

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

3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 3237976) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID3237976
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H28N2O4S/c1-16-5-2-3-6-17(16)15-25(22,23)14-7-18(21)19-8-4-9-20-10-12-24-13-11-20/h2-3,5-6H,4,7-15H2,1H3,(H,19,21)
InChIKeyAAYCQLCRISZYAN-UHFFFAOYSA-N
XLogP1.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 3237976) is 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide is Cc1ccccc1CS(=O)(=O)CCC(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is AAYCQLCRISZYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-16-5-2-3-6-17(16)15-25(22,23)14-7-18(21)19-8-4-9-20-10-12-24-13-11-20/h2-3,5-6H,4,7-15H2,1H3,(H,19,21).
What are the key properties of 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide?
3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 368.50 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 3237976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).