(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C21H31N3O3S — CID 6471147

IUPAC(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C21H31N3O3S/c1-2-28(26,27)24-13-10-20(11-14-24)21(25)23-17-15-22(16-18-23)12-6-9-19-7-4-3-5-8-19/h3-9,20H,2,10-18H2,1H3/b9-6+
InChIKeyIZIPTCNTKDXJCT-RMKNXTFCSA-N
MW405.56 g/mol
LogP1.91
Rot. Bonds6

About (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6471147) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID6471147
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1
InChIInChI=1S/C21H31N3O3S/c1-2-28(26,27)24-13-10-20(11-14-24)21(25)23-17-15-22(16-18-23)12-6-9-19-7-4-3-5-8-19/h3-9,20H,2,10-18H2,1H3/b9-6+
InChIKeyIZIPTCNTKDXJCT-RMKNXTFCSA-N
XLogP1.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6471147) is (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1.
What is the InChIKey of (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is IZIPTCNTKDXJCT-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-2-28(26,27)24-13-10-20(11-14-24)21(25)23-17-15-22(16-18-23)12-6-9-19-7-4-3-5-8-19/h3-9,20H,2,10-18H2,1H3/b9-6+.
What are the key properties of (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
(1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 405.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6471147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).