3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one

C11H23N3O3S — CID 81075469

IUPAC3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCCC(CN)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-3-10(9-12)8-11(15)13-4-6-14(7-5-13)18(2,16)17/h10H,3-9,12H2,1-2H3
InChIKeyDADMVAZDNFBVRP-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.53
Rot. Bonds5

About 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one

3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one (PubChem CID 81075469) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
PubChem CID81075469
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCCC(CN)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H23N3O3S/c1-3-10(9-12)8-11(15)13-4-6-14(7-5-13)18(2,16)17/h10H,3-9,12H2,1-2H3
InChIKeyDADMVAZDNFBVRP-UHFFFAOYSA-N
XLogP-0.53
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one (CID 81075469) is 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one is CCC(CN)CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
The InChIKey is DADMVAZDNFBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-3-10(9-12)8-11(15)13-4-6-14(7-5-13)18(2,16)17/h10H,3-9,12H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one?
3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one has a molecular weight of 277.39 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 81075469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).