1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one

C11H23N3O3S — CID 64693876

IUPAC1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
SMILESCC(C)NCCCS(=O)(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C11H23N3O3S/c1-10(2)12-5-4-8-18(16,17)14-7-6-13(3)11(15)9-14/h10,12H,4-9H2,1-3H3
InChIKeyXZPGLAHYRGXAJC-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.52
Rot. Bonds6

About 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one

1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one (PubChem CID 64693876) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
PubChem CID64693876
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
SMILESCC(C)NCCCS(=O)(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C11H23N3O3S/c1-10(2)12-5-4-8-18(16,17)14-7-6-13(3)11(15)9-14/h10,12H,4-9H2,1-3H3
InChIKeyXZPGLAHYRGXAJC-UHFFFAOYSA-N
XLogP-0.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 54973906
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]sulfonyl-N-propan-2-ylpropan-1-amine
CID 62889194
N-propan-2-yl-3-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylpropan-1-amine
CID 102744605
1-[3-(propan-2-ylamino)propyl]piperidine-2,6-dione
CID 61387967
3,3-dimethyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one
CID 63607109
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
N-[2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylethyl]propan-2-amine
CID 55117033
3-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 63539561
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]acetonitrile
CID 102847384
N-[2-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)ethyl]propan-2-amine
CID 114411267
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107164561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one (CID 64693876) is 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one is CC(C)NCCCS(=O)(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
The InChIKey is XZPGLAHYRGXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-10(2)12-5-4-8-18(16,17)14-7-6-13(3)11(15)9-14/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one?
1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one has a molecular weight of 277.39 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(propan-2-ylamino)propylsulfonyl]piperazin-2-one is sourced from PubChem (CID 64693876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).