2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile

C15H22N4O3S — CID 136529911

IUPAC2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1
InChIInChI=1S/C15H22N4O3S/c1-13-4-5-17-15(14(13)12-16)18-6-8-19(9-7-18)23(20,21)11-3-10-22-2/h4-5H,3,6-11H2,1-2H3
InChIKeyQAMKVHPXZROTSO-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 136529911) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID136529911
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1
InChIInChI=1S/C15H22N4O3S/c1-13-4-5-17-15(14(13)12-16)18-6-8-19(9-7-18)23(20,21)11-3-10-22-2/h4-5H,3,6-11H2,1-2H3
InChIKeyQAMKVHPXZROTSO-UHFFFAOYSA-N
XLogP0.75
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile (CID 136529911) is 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile is COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is QAMKVHPXZROTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-13-4-5-17-15(14(13)12-16)18-6-8-19(9-7-18)23(20,21)11-3-10-22-2/h4-5H,3,6-11H2,1-2H3.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile?
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 338.43 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 136529911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).