2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C12H24N4O3S — CID 103577107

IUPAC2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1N
InChIInChI=1S/C12H24N4O3S/c1-10-7-14(8-11(10)13)9-12(17)15-3-5-16(6-4-15)20(2,18)19/h10-11H,3-9,13H2,1-2H3
InChIKeyHYAOUAWTMVJVTO-UHFFFAOYSA-N
MW304.42 g/mol
LogP-1.63
Rot. Bonds3

About 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 103577107) has the molecular formula C12H24N4O3S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID103577107
Molecular FormulaC12H24N4O3S
Molecular Weight304.42 g/mol
Exact Mass304.16
IUPAC Name2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC1CN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1N
InChIInChI=1S/C12H24N4O3S/c1-10-7-14(8-11(10)13)9-12(17)15-3-5-16(6-4-15)20(2,18)19/h10-11H,3-9,13H2,1-2H3
InChIKeyHYAOUAWTMVJVTO-UHFFFAOYSA-N
XLogP-1.63
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-3-methylpiperidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 79874632
1-(4-methylpiperidin-1-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110684423
2-(3-amino-4-methylpyrrolidin-1-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 103576869
1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylethanone
CID 43168616
2-[3-(methylamino)piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62546511
1-(4-methylsulfonylpiperazin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56802958
1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde
CID 62656037
2-(2-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62994159
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
3-[2-(3-amino-4-methylpyrrolidin-1-yl)acetyl]-1,3-oxazolidin-2-one
CID 103577185
(6R)-1-methylsulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepane-6-carboxamide
CID 124965285
(6S)-1-methylsulfonyl-4-(2-morpholin-4-ylacetyl)-1,4-diazepane-6-carboxamide
CID 125022912

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 103577107) is 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CC1CN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1N.
What is the InChIKey of 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is HYAOUAWTMVJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S/c1-10-7-14(8-11(10)13)9-12(17)15-3-5-16(6-4-15)20(2,18)19/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 304.42 g/mol, XLogP of -1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 103577107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).