[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide

C16H25N3O3S — CID 118795576

IUPAC[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCN(C)c1ccc(CCC(=O)N2CCC(CS(N)(=O)=O)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-18(2)15-6-3-13(4-7-15)5-8-16(20)19-10-9-14(11-19)12-23(17,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3,(H2,17,21,22)
InChIKeyJNDVRDFHBPHICV-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.82
Rot. Bonds6

About [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide

[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 118795576) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID118795576
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCN(C)c1ccc(CCC(=O)N2CCC(CS(N)(=O)=O)C2)cc1
InChIInChI=1S/C16H25N3O3S/c1-18(2)15-6-3-13(4-7-15)5-8-16(20)19-10-9-14(11-19)12-23(17,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3,(H2,17,21,22)
InChIKeyJNDVRDFHBPHICV-UHFFFAOYSA-N
XLogP0.82
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 79410179
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 125163683
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 126451013
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 61114719
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
[1-[2-[methyl(pyridin-3-ylmethyl)amino]acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 118768662

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide (CID 118795576) is [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide is CN(C)c1ccc(CCC(=O)N2CCC(CS(N)(=O)=O)C2)cc1.
What is the InChIKey of [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is JNDVRDFHBPHICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-18(2)15-6-3-13(4-7-15)5-8-16(20)19-10-9-14(11-19)12-23(17,21)22/h3-4,6-7,14H,5,8-12H2,1-2H3,(H2,17,21,22).
What are the key properties of [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide?
[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 118795576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).