N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide

C16H26N2O3S — CID 23560169

IUPACN-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(OCCCN2CCC(N(C)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H26N2O3S/c1-14-5-7-16(8-6-14)21-12-4-10-18-11-9-15(13-18)17(2)22(3,19)20/h5-8,15H,4,9-13H2,1-3H3
InChIKeyZELPAHAWIJSLHX-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.73
Rot. Bonds7

About N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide

N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 23560169) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID23560169
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(OCCCN2CCC(N(C)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H26N2O3S/c1-14-5-7-16(8-6-14)21-12-4-10-18-11-9-15(13-18)17(2)22(3,19)20/h5-8,15H,4,9-13H2,1-3H3
InChIKeyZELPAHAWIJSLHX-UHFFFAOYSA-N
XLogP1.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
N,1-dimethyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine;ethane
CID 144962995
(3S)-1-[3-(4-fluorophenoxy)propyl]-N-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 97073405
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
CID 21358885
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide (CID 23560169) is N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide is Cc1ccc(OCCCN2CCC(N(C)S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZELPAHAWIJSLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14-5-7-16(8-6-14)21-12-4-10-18-11-9-15(13-18)17(2)22(3,19)20/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide?
N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 23560169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).