6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one

C22H23BrN4O4S — CID 3922310

IUPAC6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
SMILESCc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC2=O)c1
InChIInChI=1S/C22H23BrN4O4S/c1-16-3-2-4-18(15-16)27-21(28)10-9-20(24-27)22(29)25-11-13-26(14-12-25)32(30,31)19-7-5-17(23)6-8-19/h2-8,15H,9-14H2,1H3
InChIKeyFSDYBRRVTMTLMK-UHFFFAOYSA-N
MW519.42 g/mol
LogP2.77
Rot. Bonds4

About 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one

6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one (PubChem CID 3922310) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
PubChem CID3922310
Molecular FormulaC22H23BrN4O4S
Molecular Weight519.42 g/mol
Exact Mass518.06
IUPAC Name6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
SMILESCc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC2=O)c1
InChIInChI=1S/C22H23BrN4O4S/c1-16-3-2-4-18(15-16)27-21(28)10-9-20(24-27)22(29)25-11-13-26(14-12-25)32(30,31)19-7-5-17(23)6-8-19/h2-8,15H,9-14H2,1H3
InChIKeyFSDYBRRVTMTLMK-UHFFFAOYSA-N
XLogP2.77
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-phenyl-4,5-dihydropyridazin-3-one
CID 3823732
6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 945249
6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3292486
6-(4-benzylpiperazine-1-carbonyl)-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3978494
2-(4-bromophenyl)-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 3807313
6-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-2-phenyl-4,5-dihydropyridazin-3-one
CID 3668110
6-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 17482980
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)-4,5-dihydropyridazin-3-one
CID 3662289
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 78904621
6-(4-benzylpiperidine-1-carbonyl)-2-(4-bromophenyl)-4,5-dihydropyridazin-3-one
CID 3816156
2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55742980

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one (CID 3922310) is 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one is Cc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CCC2=O)c1.
What is the InChIKey of 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one?
The InChIKey is FSDYBRRVTMTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c1-16-3-2-4-18(15-16)27-21(28)10-9-20(24-27)22(29)25-11-13-26(14-12-25)32(30,31)19-7-5-17(23)6-8-19/h2-8,15H,9-14H2,1H3.
What are the key properties of 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one?
6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one has a molecular weight of 519.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)sulfonylpiperazine-1-carbonyl]-2-(3-methylphenyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 3922310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).