2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C15H29N3O3S — CID 138009246

IUPAC2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCN1CCCC(C(C)(C)C(=O)N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C15H29N3O3S/c1-15(2,13-6-5-7-16(3)12-13)14(19)17-8-10-18(11-9-17)22(4,20)21/h13H,5-12H2,1-4H3
InChIKeyKFHYFMRYBRQIFQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.46
Rot. Bonds3

About 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 138009246) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID138009246
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCN1CCCC(C(C)(C)C(=O)N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C15H29N3O3S/c1-15(2,13-6-5-7-16(3)12-13)14(19)17-8-10-18(11-9-17)22(4,20)21/h13H,5-12H2,1-4H3
InChIKeyKFHYFMRYBRQIFQ-UHFFFAOYSA-N
XLogP0.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 82308981
2,2-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 118669191
(3S)-3-tert-butyl-1-methylpiperidine
CID 129190972
1-(2-cyclobutyl-2-methylpropanoyl)pyrrolidin-3-one
CID 130971154
2-methyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)propanoic acid
CID 83198833
N-[2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 154789787
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 80548168
N-[1-(1-methylpiperidin-3-yl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 43628732
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 114290672
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 138009246) is 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CN1CCCC(C(C)(C)C(=O)N2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is KFHYFMRYBRQIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-15(2,13-6-5-7-16(3)12-13)14(19)17-8-10-18(11-9-17)22(4,20)21/h13H,5-12H2,1-4H3.
What are the key properties of 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 331.48 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 138009246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).