1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine

C19H30FN3O2S — CID 50848185

IUPAC1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
SMILESCCN1CCN(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C19H30FN3O2S/c1-2-21-10-12-22(13-11-21)15-17-6-8-23(9-7-17)26(24,25)16-18-4-3-5-19(20)14-18/h3-5,14,17H,2,6-13,15-16H2,1H3
InChIKeyIGKGCCJEMHFJBJ-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.01
Rot. Bonds6

About 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine

1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine (PubChem CID 50848185) has the molecular formula C19H30FN3O2S and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
PubChem CID50848185
Molecular FormulaC19H30FN3O2S
Molecular Weight383.53 g/mol
Exact Mass383.20
IUPAC Name1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
SMILESCCN1CCN(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C19H30FN3O2S/c1-2-21-10-12-22(13-11-21)15-17-6-8-23(9-7-17)26(24,25)16-18-4-3-5-19(20)14-18/h3-5,14,17H,2,6-13,15-16H2,1H3
InChIKeyIGKGCCJEMHFJBJ-UHFFFAOYSA-N
XLogP2.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine (CID 50848185) is 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine is CCN1CCN(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine?
The InChIKey is IGKGCCJEMHFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2S/c1-2-21-10-12-22(13-11-21)15-17-6-8-23(9-7-17)26(24,25)16-18-4-3-5-19(20)14-18/h3-5,14,17H,2,6-13,15-16H2,1H3.
What are the key properties of 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine?
1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine has a molecular weight of 383.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 50848185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).