6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C13H17BrClN3O3S — CID 119961805

IUPAC6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(Br)c(S(=O)(=O)N3CCNCC3)cc2N1
InChIInChI=1S/C13H16BrN3O3S.ClH/c14-10-7-9-1-2-13(18)16-11(9)8-12(10)21(19,20)17-5-3-15-4-6-17;/h7-8,15H,1-6H2,(H,16,18);1H
InChIKeyNWNIDZURCGRDOU-UHFFFAOYSA-N
MW410.72 g/mol
LogP1.35
Rot. Bonds2

About 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride

6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 119961805) has the molecular formula C13H17BrClN3O3S and a molecular weight of 410.72 g/mol. Its IUPAC name is 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID119961805
Molecular FormulaC13H17BrClN3O3S
Molecular Weight410.72 g/mol
Exact Mass408.99
IUPAC Name6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(Br)c(S(=O)(=O)N3CCNCC3)cc2N1
InChIInChI=1S/C13H16BrN3O3S.ClH/c14-10-7-9-1-2-13(18)16-11(9)8-12(10)21(19,20)17-5-3-15-4-6-17;/h7-8,15H,1-6H2,(H,16,18);1H
InChIKeyNWNIDZURCGRDOU-UHFFFAOYSA-N
XLogP1.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-7-(1,4-diazepan-1-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 119963511
6-bromo-7-(3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119982184
6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 124695223
6-bromo-7-(4-methoxypiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 86962368
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-sulfonyl chloride
CID 115824459
7-(piperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 13369863
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689
6-bromo-N-[(2R)-2-(ethylamino)propyl]-2-oxo-3,4-dihydro-1H-quinoline-7-sulfonamide
CID 120665078
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
CID 120706633
6-[(6-chloro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)sulfonyl]-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 167904573
6-amino-7-bromo-3,4-dihydro-1H-quinolin-2-one
CID 117209588

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 119961805) is 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2cc(Br)c(S(=O)(=O)N3CCNCC3)cc2N1.
What is the InChIKey of 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is NWNIDZURCGRDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S.ClH/c14-10-7-9-1-2-13(18)16-11(9)8-12(10)21(19,20)17-5-3-15-4-6-17;/h7-8,15H,1-6H2,(H,16,18);1H.
What are the key properties of 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 410.72 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 119961805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).