3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide

C18H28N2O3S — CID 3239891

IUPAC3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C18H28N2O3S/c1-16-5-7-17(8-6-16)15-24(22,23)14-9-18(21)19-10-4-13-20-11-2-3-12-20/h5-8H,2-4,9-15H2,1H3,(H,19,21)
InChIKeyVYTDJGCEWDZWNT-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.90
Rot. Bonds9

About 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide

3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 3239891) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID3239891
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1
InChIInChI=1S/C18H28N2O3S/c1-16-5-7-17(8-6-16)15-24(22,23)14-9-18(21)19-10-4-13-20-11-2-3-12-20/h5-8H,2-4,9-15H2,1H3,(H,19,21)
InChIKeyVYTDJGCEWDZWNT-UHFFFAOYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.90
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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Related Compounds

3-(benzylsulfonyl)-N-(2-phenylethyl)propanamide
CID 2228178
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5733085
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 5933601
2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
N-{2-[Benzyl(methyl)amino]ethyl}-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 4173905
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 6226046
N-(1,1-dioxothiolan-3-yl)-3-phenylpropanamide
CID 3354646
3-[(4-methylbenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 4119951
N-(3-methoxypropyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 3236112

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 3239891) is 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is VYTDJGCEWDZWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-16-5-7-17(8-6-16)15-24(22,23)14-9-18(21)19-10-4-13-20-11-2-3-12-20/h5-8H,2-4,9-15H2,1H3,(H,19,21).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide?
3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 352.50 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 3239891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).