(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone

C19H29N3O3S — CID 5048111

IUPAC(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-26(24,25)22-10-8-18(9-11-22)19(23)21-14-12-20(13-15-21)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyPHEBHOYBSRZRHW-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.39
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 5048111) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID5048111
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-26(24,25)22-10-8-18(9-11-22)19(23)21-14-12-20(13-15-21)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyPHEBHOYBSRZRHW-UHFFFAOYSA-N
XLogP1.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 5048111) is (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is PHEBHOYBSRZRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-2-26(24,25)22-10-8-18(9-11-22)19(23)21-14-12-20(13-15-21)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 379.53 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 5048111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).