2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine

C11H25N3O3S — CID 63340967

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESCOCCCS(=O)(=O)N1CCN(C(C)CN)CC1
InChIInChI=1S/C11H25N3O3S/c1-11(10-12)13-4-6-14(7-5-13)18(15,16)9-3-8-17-2/h11H,3-10,12H2,1-2H3
InChIKeyVQPUKMRRTAVIGH-UHFFFAOYSA-N
MW279.41 g/mol
LogP-0.68
Rot. Bonds7

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine (PubChem CID 63340967) has the molecular formula C11H25N3O3S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine
PubChem CID63340967
Molecular FormulaC11H25N3O3S
Molecular Weight279.41 g/mol
Exact Mass279.16
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine
SMILESCOCCCS(=O)(=O)N1CCN(C(C)CN)CC1
InChIInChI=1S/C11H25N3O3S/c1-11(10-12)13-4-6-14(7-5-13)18(15,16)9-3-8-17-2/h11H,3-10,12H2,1-2H3
InChIKeyVQPUKMRRTAVIGH-UHFFFAOYSA-N
XLogP-0.68
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 5-0.68
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine (CID 63340967) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine is COCCCS(=O)(=O)N1CCN(C(C)CN)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine?
The InChIKey is VQPUKMRRTAVIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O3S/c1-11(10-12)13-4-6-14(7-5-13)18(15,16)9-3-8-17-2/h11H,3-10,12H2,1-2H3.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine has a molecular weight of 279.41 g/mol, XLogP of -0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 63340967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).