1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

C11H24ClN3O4S — CID 120705193

IUPAC1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(S(=O)(=O)CCCOC)CC1.Cl
InChIInChI=1S/C11H23N3O4S.ClH/c1-12-10-11(15)13-4-6-14(7-5-13)19(16,17)9-3-8-18-2;/h12H,3-10H2,1-2H3;1H
InChIKeyRKFMNHPDJSEYRR-UHFFFAOYSA-N
MW329.85 g/mol
LogP-0.86
Rot. Bonds7

About 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120705193) has the molecular formula C11H24ClN3O4S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120705193
Molecular FormulaC11H24ClN3O4S
Molecular Weight329.85 g/mol
Exact Mass329.12
IUPAC Name1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(S(=O)(=O)CCCOC)CC1.Cl
InChIInChI=1S/C11H23N3O4S.ClH/c1-12-10-11(15)13-4-6-14(7-5-13)19(16,17)9-3-8-18-2;/h12H,3-10H2,1-2H3;1H
InChIKeyRKFMNHPDJSEYRR-UHFFFAOYSA-N
XLogP-0.86
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
1-[4-(2-methoxyethyl)piperidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 146064318
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 60947029
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
N-(3-methoxypropyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]propanamide
CID 120704343
1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
CID 113362560
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342038
3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
CID 60950227
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
CID 54916113
N'-hydroxy-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propanimidamide
CID 77012577
1-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110346697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120705193) is 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCN(S(=O)(=O)CCCOC)CC1.Cl.
What is the InChIKey of 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is RKFMNHPDJSEYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S.ClH/c1-12-10-11(15)13-4-6-14(7-5-13)19(16,17)9-3-8-18-2;/h12H,3-10H2,1-2H3;1H.
What are the key properties of 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 329.85 g/mol, XLogP of -0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120705193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).