4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide

C15H22N2O4S — CID 119454241

IUPAC4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NC2CCNC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-22(19,20)14-6-4-13(5-7-14)21-10-2-3-15(18)17-12-8-9-16-11-12/h4-7,12,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNSYPEPIZSBPPJI-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.73
Rot. Bonds7

About 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide

4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide (PubChem CID 119454241) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
PubChem CID119454241
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)NC2CCNC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-22(19,20)14-6-4-13(5-7-14)21-10-2-3-15(18)17-12-8-9-16-11-12/h4-7,12,16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNSYPEPIZSBPPJI-UHFFFAOYSA-N
XLogP0.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.73
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

5-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119451061
N-(3-methylpiperidin-4-yl)-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 120556092
N-(4-aminocyclohexyl)-5-(4-methylsulfonylphenoxy)pentanamide
CID 119475959
4-(4-acetylphenoxy)-N-piperidin-3-ylbutanamide;hydrochloride
CID 119424890
N-(4-aminocyclohexyl)-5-(4-methylsulfonylphenoxy)pentanamide;hydrochloride
CID 119475958
4-(4-fluorophenoxy)-N-piperidin-4-ylbutanamide
CID 110464778
5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
CID 119534985
5-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)pentanamide
CID 119461425
3-(4-propan-2-ylphenoxy)-N-pyrrolidin-3-ylpropanamide
CID 119450421
4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514677
5-(3-methylphenoxy)-N-pyrrolidin-3-ylpentanamide
CID 119451072
5-(4-bromophenoxy)-N-piperidin-3-ylpentanamide;hydrochloride
CID 119424621

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide?
The IUPAC name of 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide (CID 119454241) is 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide is CS(=O)(=O)c1ccc(OCCCC(=O)NC2CCNC2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide?
The InChIKey is NSYPEPIZSBPPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22(19,20)14-6-4-13(5-7-14)21-10-2-3-15(18)17-12-8-9-16-11-12/h4-7,12,16H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide?
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide has a molecular weight of 326.42 g/mol, XLogP of 0.73, 7 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-3-ylbutanamide is sourced from PubChem (CID 119454241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).