1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine

C16H23FN2O2S — CID 91910161

IUPAC1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
SMILESO=S(=O)(Cc1ccccc1F)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C16H23FN2O2S/c17-16-4-2-1-3-15(16)12-22(20,21)19-9-6-13(7-10-19)14-5-8-18-11-14/h1-4,13-14,18H,5-12H2
InChIKeyIKMBLMGYZUQJDA-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.98
Rot. Bonds4

About 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine

1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine (PubChem CID 91910161) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
PubChem CID91910161
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine
SMILESO=S(=O)(Cc1ccccc1F)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C16H23FN2O2S/c17-16-4-2-1-3-15(16)12-22(20,21)19-9-6-13(7-10-19)14-5-8-18-11-14/h1-4,13-14,18H,5-12H2
InChIKeyIKMBLMGYZUQJDA-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The IUPAC name of 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine (CID 91910161) is 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The canonical SMILES for 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine is O=S(=O)(Cc1ccccc1F)N1CCC(C2CCNC2)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
The InChIKey is IKMBLMGYZUQJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c17-16-4-2-1-3-15(16)12-22(20,21)19-9-6-13(7-10-19)14-5-8-18-11-14/h1-4,13-14,18H,5-12H2.
What are the key properties of 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine?
1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine has a molecular weight of 326.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylsulfonyl]-4-pyrrolidin-3-ylpiperidine is sourced from PubChem (CID 91910161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).