ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine

C25H37NO2S — CID 143879310

IUPACethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine
SMILESCC.CCCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3)cc2)cc1
InChIInChI=1S/C23H31NO2S.C2H6/c1-2-3-6-19-27(25,26)23-13-11-22(12-14-23)21-9-7-20(8-10-21)15-18-24-16-4-5-17-24;1-2/h7-14H,2-6,15-19H2,1H3;1-2H3
InChIKeyDSLTZNRPJGORKJ-UHFFFAOYSA-N
MW415.64 g/mol
LogP5.98
Rot. Bonds9

About ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine

ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine (PubChem CID 143879310) has the molecular formula C25H37NO2S and a molecular weight of 415.64 g/mol. Its IUPAC name is ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Nameethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine
PubChem CID143879310
Molecular FormulaC25H37NO2S
Molecular Weight415.64 g/mol
Exact Mass415.25
IUPAC Nameethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine
SMILESCC.CCCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3)cc2)cc1
InChIInChI=1S/C23H31NO2S.C2H6/c1-2-3-6-19-27(25,26)23-13-11-22(12-14-23)21-9-7-20(8-10-21)15-18-24-16-4-5-17-24;1-2/h7-14H,2-6,15-19H2,1H3;1-2H3
InChIKeyDSLTZNRPJGORKJ-UHFFFAOYSA-N
XLogP5.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-[2-(4-octylphenyl)ethyl]azepane
CID 71546091
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
1-(4-heptylsulfonylphenyl)-4-isocyanobenzene
CID 123701648
ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine
CID 143604426
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-pentylsulfonylphenol
CID 67000666

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine?
The IUPAC name of ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine (CID 143879310) is ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine.
What is the SMILES notation for ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine?
The canonical SMILES for ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine is CC.CCCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCCC3)cc2)cc1.
What is the InChIKey of ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine?
The InChIKey is DSLTZNRPJGORKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S.C2H6/c1-2-3-6-19-27(25,26)23-13-11-22(12-14-23)21-9-7-20(8-10-21)15-18-24-16-4-5-17-24;1-2/h7-14H,2-6,15-19H2,1H3;1-2H3.
What are the key properties of ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine?
ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine has a molecular weight of 415.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 143879310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).