N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide

C16H24N2O4S — CID 110750055

IUPACN-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide
SMILESCS(=O)(=O)N1CCCC1CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C16H24N2O4S/c1-23(20,21)18-11-5-7-14(18)13-17-16(19)10-6-12-22-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,17,19)
InChIKeyOXGRXBADMOICMS-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.39
Rot. Bonds8

About N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide

N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide (PubChem CID 110750055) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide
PubChem CID110750055
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC NameN-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide
SMILESCS(=O)(=O)N1CCCC1CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C16H24N2O4S/c1-23(20,21)18-11-5-7-14(18)13-17-16(19)10-6-12-22-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,17,19)
InChIKeyOXGRXBADMOICMS-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide (CID 110750055) is N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide is CS(=O)(=O)N1CCCC1CNC(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide?
The InChIKey is OXGRXBADMOICMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-23(20,21)18-11-5-7-14(18)13-17-16(19)10-6-12-22-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,17,19).
What are the key properties of N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide?
N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide has a molecular weight of 340.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 110750055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).