[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine

C13H20N2O2S — CID 62063097

IUPAC[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
SMILESCCS(=O)(=O)c1ccccc1N1CCC(CN)C1
InChIInChI=1S/C13H20N2O2S/c1-2-18(16,17)13-6-4-3-5-12(13)15-8-7-11(9-14)10-15/h3-6,11H,2,7-10,14H2,1H3
InChIKeyZFWDDEJQSBRLPL-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.27
Rot. Bonds4

About [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine

[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine (PubChem CID 62063097) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
PubChem CID62063097
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
SMILESCCS(=O)(=O)c1ccccc1N1CCC(CN)C1
InChIInChI=1S/C13H20N2O2S/c1-2-18(16,17)13-6-4-3-5-12(13)15-8-7-11(9-14)10-15/h3-6,11H,2,7-10,14H2,1H3
InChIKeyZFWDDEJQSBRLPL-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine (CID 62063097) is [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine is CCS(=O)(=O)c1ccccc1N1CCC(CN)C1.
What is the InChIKey of [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is ZFWDDEJQSBRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-18(16,17)13-6-4-3-5-12(13)15-8-7-11(9-14)10-15/h3-6,11H,2,7-10,14H2,1H3.
What are the key properties of [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine?
[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 268.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 62063097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).