4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H32N4O4S — CID 110824890

IUPAC4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H32N4O4S/c1-18-13-19(2)17-29(16-18)35(33,34)23-12-8-9-21(14-23)24(31)15-27-25-20(3)28(4)30(26(25)32)22-10-6-5-7-11-22/h5-12,14,18-19,27H,13,15-17H2,1-4H3
InChIKeyJIEWMTUYPHPPOM-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.45
Rot. Bonds7

About 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 110824890) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID110824890
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H32N4O4S/c1-18-13-19(2)17-29(16-18)35(33,34)23-12-8-9-21(14-23)24(31)15-27-25-20(3)28(4)30(26(25)32)22-10-6-5-7-11-22/h5-12,14,18-19,27H,13,15-17H2,1-4H3
InChIKeyJIEWMTUYPHPPOM-UHFFFAOYSA-N
XLogP3.45
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(3-methylanilino)ethanone
CID 110824862
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829775
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823922
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(4-ethoxyanilino)ethanone
CID 110824865
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110829787
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[(1,1-dioxothiolan-3-yl)amino]ethanone
CID 110824889

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 110824890) is 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCC(=O)c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is JIEWMTUYPHPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-18-13-19(2)17-29(16-18)35(33,34)23-12-8-9-21(14-23)24(31)15-27-25-20(3)28(4)30(26(25)32)22-10-6-5-7-11-22/h5-12,14,18-19,27H,13,15-17H2,1-4H3.
What are the key properties of 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 496.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 110824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).