ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine

C21H29NO2S — CID 91555918

IUPACethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine
SMILESCC.CC.O=S(=O)(c1ccc2cccc3c2c1CC=C3)N1CCCC1
InChIInChI=1S/C17H17NO2S.2C2H6/c19-21(20,18-11-1-2-12-18)16-10-9-14-6-3-5-13-7-4-8-15(16)17(13)14;2*1-2/h3-7,9-10H,1-2,8,11-12H2;2*1-2H3
InChIKeyGTAGSDNYXZMKKQ-UHFFFAOYSA-N
MW359.54 g/mol
LogP5.25
Rot. Bonds2

About ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine

ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine (PubChem CID 91555918) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Nameethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine
PubChem CID91555918
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Nameethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine
SMILESCC.CC.O=S(=O)(c1ccc2cccc3c2c1CC=C3)N1CCCC1
InChIInChI=1S/C17H17NO2S.2C2H6/c19-21(20,18-11-1-2-12-18)16-10-9-14-6-3-5-13-7-4-8-15(16)17(13)14;2*1-2/h3-7,9-10H,1-2,8,11-12H2;2*1-2H3
InChIKeyGTAGSDNYXZMKKQ-UHFFFAOYSA-N
XLogP5.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine?
The IUPAC name of ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine (CID 91555918) is ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine.
What is the SMILES notation for ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine?
The canonical SMILES for ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine is CC.CC.O=S(=O)(c1ccc2cccc3c2c1CC=C3)N1CCCC1.
What is the InChIKey of ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine?
The InChIKey is GTAGSDNYXZMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S.2C2H6/c19-21(20,18-11-1-2-12-18)16-10-9-14-6-3-5-13-7-4-8-15(16)17(13)14;2*1-2/h3-7,9-10H,1-2,8,11-12H2;2*1-2H3.
What are the key properties of ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine?
ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine has a molecular weight of 359.54 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(9H-phenalen-1-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 91555918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).