1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione

C19H28N4O4S — CID 29136351

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O4S/c1-28(26,27)23-15-13-22(14-16-23)19(25)8-7-18(24)21-11-9-20(10-12-21)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
InChIKeyMDGTWGFRNVXCQT-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.22
Rot. Bonds5

About 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione

1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione (PubChem CID 29136351) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
PubChem CID29136351
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O4S/c1-28(26,27)23-15-13-22(14-16-23)19(25)8-7-18(24)21-11-9-20(10-12-21)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
InChIKeyMDGTWGFRNVXCQT-UHFFFAOYSA-N
XLogP0.22
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
3-benzylsulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2228001
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
N-[(1S)-2-hydroxy-1-phenylethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 29139997
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione (CID 29136351) is 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione is CS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is MDGTWGFRNVXCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-28(26,27)23-15-13-22(14-16-23)19(25)8-7-18(24)21-11-9-20(10-12-21)17-5-3-2-4-6-17/h2-6H,7-16H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione?
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 408.52 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 29136351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).