2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one

C13H26N4O3S — CID 80548168

IUPAC2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)N1CCNCC1
InChIInChI=1S/C13H26N4O3S/c1-13(2,16-6-4-14-5-7-16)12(18)15-8-10-17(11-9-15)21(3,19)20/h14H,4-11H2,1-3H3
InChIKeyQHFNOSBRUIPCCM-UHFFFAOYSA-N
MW318.44 g/mol
LogP-1.23
Rot. Bonds3

About 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one

2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one (PubChem CID 80548168) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
PubChem CID80548168
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)N1CCNCC1
InChIInChI=1S/C13H26N4O3S/c1-13(2,16-6-4-14-5-7-16)12(18)15-8-10-17(11-9-15)21(3,19)20/h14H,4-11H2,1-3H3
InChIKeyQHFNOSBRUIPCCM-UHFFFAOYSA-N
XLogP-1.23
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
2-[4-(2-methyl-2-piperazin-1-ylpropanoyl)piperazin-1-yl]acetic acid
CID 80547819
1-methylsulfonylpiperazine
CID 709161
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylethanone
CID 43168616
2-methyl-2-piperazin-1-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103812458
1-(4-butan-2-ylpiperazin-1-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80547764
2-methyl-2-(4-methylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 39256559
2-methyl-N-methylsulfonyl-2-piperazin-1-ylpropanamide
CID 103287498
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325
N-[2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 154789787

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one (CID 80548168) is 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one is CC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)N1CCNCC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one?
The InChIKey is QHFNOSBRUIPCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-13(2,16-6-4-14-5-7-16)12(18)15-8-10-17(11-9-15)21(3,19)20/h14H,4-11H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one?
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one has a molecular weight of 318.44 g/mol, XLogP of -1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 80548168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).