6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline

C17H21BrFN3O3S — CID 133387094

IUPAC6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)c(F)cc3n2)CC1
InChIInChI=1S/C17H21BrFN3O3S/c1-25-9-2-10-26(23,24)22-7-5-21(6-8-22)17-4-3-13-11-14(18)15(19)12-16(13)20-17/h3-4,11-12H,2,5-10H2,1H3
InChIKeyBHWYLYALGSNNNW-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.62
Rot. Bonds6

About 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline

6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline (PubChem CID 133387094) has the molecular formula C17H21BrFN3O3S and a molecular weight of 446.34 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
PubChem CID133387094
Molecular FormulaC17H21BrFN3O3S
Molecular Weight446.34 g/mol
Exact Mass445.05
IUPAC Name6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)c(F)cc3n2)CC1
InChIInChI=1S/C17H21BrFN3O3S/c1-25-9-2-10-26(23,24)22-7-5-21(6-8-22)17-4-3-13-11-14(18)15(19)12-16(13)20-17/h3-4,11-12H,2,5-10H2,1H3
InChIKeyBHWYLYALGSNNNW-UHFFFAOYSA-N
XLogP2.62
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.62
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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Related Compounds

6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
CID 133387055
6-bromo-7-fluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline
CID 133358648
8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
CID 133387080
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
CID 133386564
2-[4-(6-bromo-7-fluoroquinolin-2-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133358607
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133387064
[4-(6-bromo-7-fluoroquinolin-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 133358272
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
1-[3-(4-fluorophenoxy)propylsulfonyl]-4-(3-methoxyphenyl)piperazine
CID 16884382
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 136529911
1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
CID 121053116
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The IUPAC name of 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline (CID 133387094) is 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The canonical SMILES for 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline is COCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)c(F)cc3n2)CC1.
What is the InChIKey of 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The InChIKey is BHWYLYALGSNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O3S/c1-25-9-2-10-26(23,24)22-7-5-21(6-8-22)17-4-3-13-11-14(18)15(19)12-16(13)20-17/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline has a molecular weight of 446.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 133387094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).