1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione

C23H28N2O4S — CID 27757239

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-19-8-10-21(11-9-19)22(26)12-13-23(27)24-14-16-25(17-15-24)30(28,29)18-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3
InChIKeyPBJDYRRJTXTAIP-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.89
Rot. Bonds8

About 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione

1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione (PubChem CID 27757239) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
PubChem CID27757239
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
SMILESCCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-19-8-10-21(11-9-19)22(26)12-13-23(27)24-14-16-25(17-15-24)30(28,29)18-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3
InChIKeyPBJDYRRJTXTAIP-UHFFFAOYSA-N
XLogP2.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
1-(4-benzylsulfonylpiperazin-1-yl)-3-naphthalen-2-ylpropan-1-one
CID 52687569
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione (CID 27757239) is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione is CCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione?
The InChIKey is PBJDYRRJTXTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-19-8-10-21(11-9-19)22(26)12-13-23(27)24-14-16-25(17-15-24)30(28,29)18-20-6-4-3-5-7-20/h3-11H,2,12-18H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione?
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione has a molecular weight of 428.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione is sourced from PubChem (CID 27757239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).