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

C13H27N3O3S — CID 81086907

IUPAC3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)CC(CC)CN)CC1
InChIInChI=1S/C13H27N3O3S/c1-3-9-20(18,19)16-7-5-15(6-8-16)13(17)10-12(4-2)11-14/h12H,3-11,14H2,1-2H3
InChIKeyISBPKFFQZSBIDC-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.25
Rot. Bonds7

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

3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one (PubChem CID 81086907) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one
PubChem CID81086907
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)CC(CC)CN)CC1
InChIInChI=1S/C13H27N3O3S/c1-3-9-20(18,19)16-7-5-15(6-8-16)13(17)10-12(4-2)11-14/h12H,3-11,14H2,1-2H3
InChIKeyISBPKFFQZSBIDC-UHFFFAOYSA-N
XLogP0.25
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 81075469
3-(aminomethyl)-1-pyrrolidin-1-ylpentan-1-one
CID 81070854
3-(aminomethyl)-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 81071434
3-(aminomethyl)-1-(4-tert-butylpiperazin-1-yl)pentan-1-one
CID 81087242
3-(aminomethyl)-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 81087569
3-(dimethylamino)-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
CID 110422275
3-(aminomethyl)-1-[4-(dimethylamino)piperidin-1-yl]pentan-1-one
CID 81071625
3-(aminomethyl)-1-(3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409154
3-(ethylamino)-1-(4-propylsulfonylpiperazin-1-yl)propan-1-one
CID 55121142
2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 76895046
3-(aminomethyl)-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 81071725
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
CID 110797381

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one (CID 81086907) is 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one is CCCS(=O)(=O)N1CCN(C(=O)CC(CC)CN)CC1.
What is the InChIKey of 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one?
The InChIKey is ISBPKFFQZSBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-3-9-20(18,19)16-7-5-15(6-8-16)13(17)10-12(4-2)11-14/h12H,3-11,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one?
3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one has a molecular weight of 305.44 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-propylsulfonylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 81086907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).