4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide

C16H24N2O4S — CID 119514677

IUPAC4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCC2CCCN2)cc1
InChIInChI=1S/C16H24N2O4S/c1-23(20,21)15-8-6-14(7-9-15)22-11-3-5-16(19)18-12-13-4-2-10-17-13/h6-9,13,17H,2-5,10-12H2,1H3,(H,18,19)
InChIKeyVMMRAFYHSZYLHC-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.12
Rot. Bonds8

About 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide

4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide (PubChem CID 119514677) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
PubChem CID119514677
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NCC2CCCN2)cc1
InChIInChI=1S/C16H24N2O4S/c1-23(20,21)15-8-6-14(7-9-15)22-11-3-5-16(19)18-12-13-4-2-10-17-13/h6-9,13,17H,2-5,10-12H2,1H3,(H,18,19)
InChIKeyVMMRAFYHSZYLHC-UHFFFAOYSA-N
XLogP1.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-iodophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514046
5-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)pentanamide
CID 119461425
3-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510409
3-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)propanamide
CID 119463901
N-(2-methylpiperidin-3-yl)-5-(4-methylsulfonylphenoxy)pentanamide;hydrochloride
CID 120575876
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119512002
4-[3-oxo-3-(pyrrolidin-2-ylmethylamino)propoxy]benzamide;hydrochloride
CID 119511609
3-(3,4-dimethylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119514495
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
4-butoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62542341
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide (CID 119514677) is 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide is CS(=O)(=O)c1ccc(OCCCC(=O)NCC2CCCN2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide?
The InChIKey is VMMRAFYHSZYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-23(20,21)15-8-6-14(7-9-15)22-11-3-5-16(19)18-12-13-4-2-10-17-13/h6-9,13,17H,2-5,10-12H2,1H3,(H,18,19).
What are the key properties of 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide?
4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide has a molecular weight of 340.44 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide is sourced from PubChem (CID 119514677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).