ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol

C26H39N3O7S — CID 145138999

IUPACethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol
SMILESCC(O)CO.CCO.CN1CCN(C(=O)CNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C21H25N3O4S.C3H8O2.C2H6O/c1-23-11-13-24(14-12-23)20(25)15-22-21(26)18-5-3-16(4-6-18)17-7-9-19(10-8-17)29(2,27)28;1-3(5)2-4;1-2-3/h3-10H,11-15H2,1-2H3,(H,22,26);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyLBUYHYKSDHTQGL-UHFFFAOYSA-N
MW537.68 g/mol
LogP0.62
Rot. Bonds6

About ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol

ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol (PubChem CID 145138999) has the molecular formula C26H39N3O7S and a molecular weight of 537.68 g/mol. Its IUPAC name is ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol.

Molecular Properties

Compound Nameethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol
PubChem CID145138999
Molecular FormulaC26H39N3O7S
Molecular Weight537.68 g/mol
Exact Mass537.25
IUPAC Nameethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol
SMILESCC(O)CO.CCO.CN1CCN(C(=O)CNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C21H25N3O4S.C3H8O2.C2H6O/c1-23-11-13-24(14-12-23)20(25)15-22-21(26)18-5-3-16(4-6-18)17-7-9-19(10-8-17)29(2,27)28;1-3(5)2-4;1-2-3/h3-10H,11-15H2,1-2H3,(H,22,26);3-5H,2H2,1H3;3H,2H2,1H3
InChIKeyLBUYHYKSDHTQGL-UHFFFAOYSA-N
XLogP0.62
TPSA147.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-(diethylsulfamoyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 110429162
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
N-[2-(azetidin-1-yl)-2-oxoethyl]-4-(diethylsulfamoyl)benzamide
CID 7601424
4-fluoro-N-[2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 55837955
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-fluorobenzamide
CID 112991677
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
4-(dimethylsulfamoyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 112991821
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
4-(dimethylsulfamoyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 112990991
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-tert-butylbenzamide
CID 34839400
3-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 110605845

Frequently Asked Questions

What is the IUPAC name of ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol?
The IUPAC name of ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol (CID 145138999) is ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol.
What is the SMILES notation for ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol?
The canonical SMILES for ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol is CC(O)CO.CCO.CN1CCN(C(=O)CNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol?
The InChIKey is LBUYHYKSDHTQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S.C3H8O2.C2H6O/c1-23-11-13-24(14-12-23)20(25)15-22-21(26)18-5-3-16(4-6-18)17-7-9-19(10-8-17)29(2,27)28;1-3(5)2-4;1-2-3/h3-10H,11-15H2,1-2H3,(H,22,26);3-5H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol?
ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol has a molecular weight of 537.68 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylsulfonylphenyl)benzamide;propane-1,2-diol is sourced from PubChem (CID 145138999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).