1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C21H29N5O3S — CID 122342689

IUPAC1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(N(C)C)cnn3)CC2)cc1
InChIInChI=1S/C21H29N5O3S/c1-16(2)30(28,29)19-7-5-17(6-8-19)13-21(27)26-11-9-25(10-12-26)20-14-18(24(3)4)15-22-23-20/h5-8,14-16H,9-13H2,1-4H3
InChIKeyICZOJXVMEZORDO-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.62
Rot. Bonds6

About 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 122342689) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID122342689
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(N(C)C)cnn3)CC2)cc1
InChIInChI=1S/C21H29N5O3S/c1-16(2)30(28,29)19-7-5-17(6-8-19)13-21(27)26-11-9-25(10-12-26)20-14-18(24(3)4)15-22-23-20/h5-8,14-16H,9-13H2,1-4H3
InChIKeyICZOJXVMEZORDO-UHFFFAOYSA-N
XLogP1.62
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122355652
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 71807486
N-[2-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122342702
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-methoxyethanone
CID 121137222
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122341998
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-phenoxyethanone
CID 91968699
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122333541
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122345120
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122336990
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-propan-2-ylsulfonylphenyl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347651
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 122342689) is 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(N(C)C)cnn3)CC2)cc1.
What is the InChIKey of 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is ICZOJXVMEZORDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-16(2)30(28,29)19-7-5-17(6-8-19)13-21(27)26-11-9-25(10-12-26)20-14-18(24(3)4)15-22-23-20/h5-8,14-16H,9-13H2,1-4H3.
What are the key properties of 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 431.56 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 122342689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).