2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

C20H32N4O3S — CID 24654199

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-3-21-9-11-23(12-10-21)20(25)18(2)22-13-15-24(16-14-22)28(26,27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3
InChIKeyAJHIFJFBJDVMTG-UHFFFAOYSA-N
MW408.57 g/mol
LogP0.69
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 24654199) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID24654199
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-3-21-9-11-23(12-10-21)20(25)18(2)22-13-15-24(16-14-22)28(26,27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3
InChIKeyAJHIFJFBJDVMTG-UHFFFAOYSA-N
XLogP0.69
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(2R)-1-(4-ethylpiperazin-1-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 8528679
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 8730657
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 9443234
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
CID 119270041
(2R)-2-(4-benzylsulfonylpiperazin-1-yl)-N-(2-phenylphenyl)propanamide
CID 25372783
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 24654199) is 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is AJHIFJFBJDVMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-3-21-9-11-23(12-10-21)20(25)18(2)22-13-15-24(16-14-22)28(26,27)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 408.57 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 24654199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).