8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline

C18H24FN3O3S — CID 133387080

IUPAC8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2cc(C)nc3c(F)cccc23)CC1
InChIInChI=1S/C18H24FN3O3S/c1-14-13-17(15-5-3-6-16(19)18(15)20-14)21-7-9-22(10-8-21)26(23,24)12-4-11-25-2/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyZJLUIBXWKCVXDT-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.17
Rot. Bonds6

About 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline

8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline (PubChem CID 133387080) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
PubChem CID133387080
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2cc(C)nc3c(F)cccc23)CC1
InChIInChI=1S/C18H24FN3O3S/c1-14-13-17(15-5-3-6-16(19)18(15)20-14)21-7-9-22(10-8-21)26(23,24)12-4-11-25-2/h3,5-6,13H,4,7-12H2,1-2H3
InChIKeyZJLUIBXWKCVXDT-UHFFFAOYSA-N
XLogP2.17
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
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 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline (CID 133387080) is 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline is COCCCS(=O)(=O)N1CCN(c2cc(C)nc3c(F)cccc23)CC1.
What is the InChIKey of 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline?
The InChIKey is ZJLUIBXWKCVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-14-13-17(15-5-3-6-16(19)18(15)20-14)21-7-9-22(10-8-21)26(23,24)12-4-11-25-2/h3,5-6,13H,4,7-12H2,1-2H3.
What are the key properties of 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline?
8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline has a molecular weight of 381.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 133387080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).