1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile

C11H20N2O3S — CID 113362560

IUPAC1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C11H20N2O3S/c1-11(10-12)4-6-13(7-5-11)17(14,15)9-3-8-16-2/h3-9H2,1-2H3
InChIKeyFRJSDPQLBTWCGY-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.98
Rot. Bonds5

About 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile

1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile (PubChem CID 113362560) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
PubChem CID113362560
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCC(C)(C#N)CC1
InChIInChI=1S/C11H20N2O3S/c1-11(10-12)4-6-13(7-5-11)17(14,15)9-3-8-16-2/h3-9H2,1-2H3
InChIKeyFRJSDPQLBTWCGY-UHFFFAOYSA-N
XLogP0.98
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethylsulfonyl)-4-methylpiperidine-4-carbonitrile
CID 103990319
1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990296
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
1-(4-methoxybutan-2-yl)-4-methylpiperidine-4-carbonitrile
CID 103993923
1-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705193
N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108913
[1-(3-methoxypropylsulfonyl)piperidin-4-yl]methanamine
CID 63288293
1-[2-(2-methoxyethoxy)acetyl]-4-methylpiperidine-4-carbonitrile
CID 113368421
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342038
(3S)-1-(3-methoxypropylsulfonyl)pyrrolidin-3-ol
CID 66291110
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile (CID 113362560) is 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile is COCCCS(=O)(=O)N1CCC(C)(C#N)CC1.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile?
The InChIKey is FRJSDPQLBTWCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(10-12)4-6-13(7-5-11)17(14,15)9-3-8-16-2/h3-9H2,1-2H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile?
1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile has a molecular weight of 260.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 113362560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).