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

C18H22N4O3S — CID 133387064

IUPAC4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(c2cc(C#N)nc3ccccc23)CC1
InChIInChI=1S/C18H22N4O3S/c1-25-11-4-12-26(23,24)22-9-7-21(8-10-22)18-13-15(14-19)20-17-6-3-2-5-16(17)18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyWTAYSEIUSDSAHV-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.59
Rot. Bonds6

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

4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile (PubChem CID 133387064) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
PubChem CID133387064
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
SMILESCOCCCS(=O)(=O)N1CCN(c2cc(C#N)nc3ccccc23)CC1
InChIInChI=1S/C18H22N4O3S/c1-25-11-4-12-26(23,24)22-9-7-21(8-10-22)18-13-15(14-19)20-17-6-3-2-5-16(17)18/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyWTAYSEIUSDSAHV-UHFFFAOYSA-N
XLogP1.59
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.59
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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Related Compounds

4-[4-(2-methoxyethoxy)piperidin-1-yl]quinoline-2-carbonitrile
CID 133448513
4-[4-(2-methoxyacetyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133317978
8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
CID 133387080
4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)quinoline-2-carbonitrile
CID 133310521
2-[4-(2-cyanoquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316675
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 136529911
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
CID 133322880
4-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carbonitrile
CID 97218063
6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
CID 133387055
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
CID 133386564

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile?
The IUPAC name of 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile (CID 133387064) is 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile?
The canonical SMILES for 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile is COCCCS(=O)(=O)N1CCN(c2cc(C#N)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile?
The InChIKey is WTAYSEIUSDSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-11-4-12-26(23,24)22-9-7-21(8-10-22)18-13-15(14-19)20-17-6-3-2-5-16(17)18/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile?
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile has a molecular weight of 374.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile is sourced from PubChem (CID 133387064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).