2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one

C14H27N3O3S — CID 62369792

IUPAC2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-21(19,20)11-6-13(15)14(18)17-9-7-16(8-10-17)12-4-2-3-5-12/h12-13H,2-11,15H2,1H3
InChIKeyAPHGFLKXFUALOJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP-0.16
Rot. Bonds5

About 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one (PubChem CID 62369792) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
PubChem CID62369792
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-21(19,20)11-6-13(15)14(18)17-9-7-16(8-10-17)12-4-2-3-5-12/h12-13H,2-11,15H2,1H3
InChIKeyAPHGFLKXFUALOJ-UHFFFAOYSA-N
XLogP-0.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
2-amino-1-(4-cyclohexylpiperazin-1-yl)-3-methoxypropan-1-one
CID 120992943
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-1-(4-butan-2-ylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62777769
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-amino-4-methylsulfonylbutan-1-one
CID 81097751
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
1-(4-cyclopentylpiperazin-1-yl)-2-ethylbutan-1-one
CID 110708879
2-amino-1-(3-ethoxypiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 54989954
1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one (CID 62369792) is 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is APHGFLKXFUALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-21(19,20)11-6-13(15)14(18)17-9-7-16(8-10-17)12-4-2-3-5-12/h12-13H,2-11,15H2,1H3.
What are the key properties of 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 317.46 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 62369792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).