6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C14H18BrN3O3S — CID 124695223

IUPAC6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Br)CCC(=O)N3)CCN1
InChIInChI=1S/C14H18BrN3O3S/c1-9-8-18(5-4-16-9)22(20,21)13-7-12-10(6-11(13)15)2-3-14(19)17-12/h6-7,9,16H,2-5,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyWRWPJYPZKOJKKG-VIFPVBQESA-N
MW388.29 g/mol
LogP1.32
Rot. Bonds2

About 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 124695223) has the molecular formula C14H18BrN3O3S and a molecular weight of 388.29 g/mol. Its IUPAC name is 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID124695223
Molecular FormulaC14H18BrN3O3S
Molecular Weight388.29 g/mol
Exact Mass387.03
IUPAC Name6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2cc3c(cc2Br)CCC(=O)N3)CCN1
InChIInChI=1S/C14H18BrN3O3S/c1-9-8-18(5-4-16-9)22(20,21)13-7-12-10(6-11(13)15)2-3-14(19)17-12/h6-7,9,16H,2-5,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyWRWPJYPZKOJKKG-VIFPVBQESA-N
XLogP1.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-bromo-7-(3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119982184
6-bromo-7-piperazin-1-ylsulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119961805
6-bromo-7-(1,4-diazepan-1-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 119963511
6-bromo-7-(4-methoxypiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 86962368
6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 104976462
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
(3S)-1-(2,5-dibromothiophen-3-yl)sulfonyl-3-methylpiperazine
CID 104976633
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710424
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 124695223) is 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is C[C@H]1CN(S(=O)(=O)c2cc3c(cc2Br)CCC(=O)N3)CCN1.
What is the InChIKey of 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WRWPJYPZKOJKKG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrN3O3S/c1-9-8-18(5-4-16-9)22(20,21)13-7-12-10(6-11(13)15)2-3-14(19)17-12/h6-7,9,16H,2-5,8H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 388.29 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 124695223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).