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

C17H22BrN3O3S — CID 133387055

IUPAC6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C17H22BrN3O3S/c1-24-11-2-12-25(22,23)21-9-7-20(8-10-21)17-6-3-14-13-15(18)4-5-16(14)19-17/h3-6,13H,2,7-12H2,1H3
InChIKeyIXMVBZVMFSFYOL-UHFFFAOYSA-N
MW428.35 g/mol
LogP2.49
Rot. Bonds6

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

6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline (PubChem CID 133387055) has the molecular formula C17H22BrN3O3S and a molecular weight of 428.35 g/mol. Its IUPAC name is 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
PubChem CID133387055
Molecular FormulaC17H22BrN3O3S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Name6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
SMILESCOCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C17H22BrN3O3S/c1-24-11-2-12-25(22,23)21-9-7-20(8-10-21)17-6-3-14-13-15(18)4-5-16(14)19-17/h3-6,13H,2,7-12H2,1H3
InChIKeyIXMVBZVMFSFYOL-UHFFFAOYSA-N
XLogP2.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.49
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-7-fluoro-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline
CID 133387094
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyrimidine
CID 133386564
4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133387064
ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346412
8-fluoro-4-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylquinoline
CID 133387080
1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine
CID 107651072
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 136529911
1-(6-bromoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052469
2-(4-benzylpiperidin-1-yl)-6-bromoquinoline
CID 25139392
1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
CID 121053116
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 136520121

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The IUPAC name of 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline (CID 133387055) is 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The canonical SMILES for 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline is COCCCS(=O)(=O)N1CCN(c2ccc3cc(Br)ccc3n2)CC1.
What is the InChIKey of 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
The InChIKey is IXMVBZVMFSFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3S/c1-24-11-2-12-25(22,23)21-9-7-20(8-10-21)17-6-3-14-13-15(18)4-5-16(14)19-17/h3-6,13H,2,7-12H2,1H3.
What are the key properties of 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline?
6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline has a molecular weight of 428.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 133387055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).