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

C21H30N4O4S — CID 24545341

IUPAC2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c(C)c1C
InChIInChI=1S/C21H30N4O4S/c1-13-14(2)16(4)20(17(5)15(13)3)30(28,29)25-11-9-24(10-12-25)21(27)18-7-8-19(26)23(6)22-18/h7-12H2,1-6H3
InChIKeyUMBUWQYWEXVLMC-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.67
Rot. Bonds3

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

2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 24545341) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID24545341
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c(C)c1C
InChIInChI=1S/C21H30N4O4S/c1-13-14(2)16(4)20(17(5)15(13)3)30(28,29)25-11-9-24(10-12-25)21(27)18-7-8-19(26)23(6)22-18/h7-12H2,1-6H3
InChIKeyUMBUWQYWEXVLMC-UHFFFAOYSA-N
XLogP1.67
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 17482980
6-(4-acetylpiperazine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 47016916
6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 27768794
3-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]propanoic acid
CID 43522036
6-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 55557861
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
6-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-phenyl-4,5-dihydropyridazin-3-one
CID 3823732
(2R)-N-cyclopropyl-2-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]propanamide
CID 94541706
6-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 115746625
6-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 93040651
3-methyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
CID 24545327
[(1S,2R)-2-methylcyclopropyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 24545341) is 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c(C)c1C.
What is the InChIKey of 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is UMBUWQYWEXVLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-13-14(2)16(4)20(17(5)15(13)3)30(28,29)25-11-9-24(10-12-25)21(27)18-7-8-19(26)23(6)22-18/h7-12H2,1-6H3.
What are the key properties of 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 434.56 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 24545341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).