5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride

C18H29ClN2O4S — CID 119534985

IUPAC5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCCCCC(=O)NCCC2CCNC2)cc1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-25(22,23)17-7-5-16(6-8-17)24-13-3-2-4-18(21)20-12-10-15-9-11-19-14-15;/h5-8,15,19H,2-4,9-14H2,1H3,(H,20,21);1H
InChIKeyXOTUHGVLQGVFED-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.18
Rot. Bonds10

About 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride

5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride (PubChem CID 119534985) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride.

Molecular Properties

Compound Name5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
PubChem CID119534985
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCCCCC(=O)NCCC2CCNC2)cc1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-25(22,23)17-7-5-16(6-8-17)24-13-3-2-4-18(21)20-12-10-15-9-11-19-14-15;/h5-8,15,19H,2-4,9-14H2,1H3,(H,20,21);1H
InChIKeyXOTUHGVLQGVFED-UHFFFAOYSA-N
XLogP2.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.18
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

3-(4-methylsulfonylphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558807
4-(4-ethoxyphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 119534000
5-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)pentanamide
CID 119461425
5-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119451061
4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 119538281
3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
CID 114796528
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
3-(4-propoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119536345
3-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)propanamide
CID 119463901
3-(4-methoxyphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555554
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
4-(4-ethoxyphenyl)-4-oxo-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119537733

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride?
The IUPAC name of 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride (CID 119534985) is 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride.
What is the SMILES notation for 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride?
The canonical SMILES for 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride is CS(=O)(=O)c1ccc(OCCCCC(=O)NCCC2CCNC2)cc1.Cl.
What is the InChIKey of 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride?
The InChIKey is XOTUHGVLQGVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-25(22,23)17-7-5-16(6-8-17)24-13-3-2-4-18(21)20-12-10-15-9-11-19-14-15;/h5-8,15,19H,2-4,9-14H2,1H3,(H,20,21);1H.
What are the key properties of 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride?
5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride is sourced from PubChem (CID 119534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).